Dimethyl sulphide

  • GreenMolBD CID : 5
  • Molecular Formula : C2H6S
  • Molecular Weight : 62.136
  • Exact Molecular Mass : 62.019
  • IUPAC Name : methylsulfanylmethane
  • InChI : InChI=1S/C2H6S/c1-3-2/h1-2H3
  • InChI Key : QMMFVYPAHWMCMS-UHFFFAOYSA-N
  • Canonical SMILES : CSC
  • Isomeric SMILES : CSC
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.

1.2. Taxonomy Tree

1.3. Alternative Parent

Sulfenyl compounds; Hydrocarbon derivatives;

1.4. Molecular Framework

Aliphatic acyclic compounds

1.5. Substituents

Dialkylthioether; Sulfenyl compound; Hydrocarbon derivative; Aliphatic acyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
0.9792 0 0 0 3 0 0 0 1.944 85.1373 86.8004 0.729833

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-0.986666 1.87 -4.241 -8.83287 0.35069 4.592

4. Compound Reactivity

DLP nRFG nLMR
12 0 0

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Carcinogen Non-Mutagen Non-Toxic 1.07139 6116.12 0.0979518 Mild Strong Moderate Degradable 0.0845724 4.7656

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes No Yes Yes Yes Yes

7. Synonyms

Name
dimethyl sulfide
Methyl sulfide
75-18-3
Methane, thiobis-
dimethylsulfide
Dimethylsulphide
Methyl thioether
2-Thiapropane
dimethyl sulphide
Methylthiomethane
Dimethyl thioether
Dimethylsulfid
(Methylsulfanyl)methane
Methyl sulphide
Methyl monosulfide
Dimethyl monosulfide
2-Thiopropane
Methanethiomethane
Thiobis(methane)
Exact-S
Thiobismethane
METHYLSULFANYLMETHANE
Sulfure de methyle
Dimethyl sulfide (natural)
methylsulfide
Dimethylsulfid [Czech]
Methylthiomethyl radical
UNII-QS3J7O7L3U
Methane, 1,1'-thiobis-
Sulfure de methyle [French]
FEMA No. 2746
HSDB 356
EINECS 200-846-2
UN1164
[SMe2]
BRN 1696847
AI3-25274
CHEBI:17437
(CH3)2S
QMMFVYPAHWMCMS-UHFFFAOYSA-N
MFCD00008562
Dimethyl sulfide [UN1164] [Flammable liquid]
dimethylsulfane
Methylsulphide
Thiopropane
Thiobis-methane
di-methylsulfide
Sulfide, methyl-
(methylthio)methane
Me2S
REDUCED-DMSO
SMe2
Nat. Dimethyl Sulfide
ACMC-1BBLH
Dimethyl sulfide, 98%
AC1L1ANN
reduced dimethyl sulfoxide
(Methylsulfanyl)methane #
Dimethyl sulfoxide(Reduced)
(Me)2S
Dimethyl sulfide, >=99%
C2H6S
QS3J7O7L3U
(Methylthiomethylidyne)radical
4-01-00-01275 (Beilstein Handbook Reference)
KSC377G0P
CHEMBL15580
DTXSID9026398
CTK2H7307
S(CH3)2
Dimethyl sulfide, >=99%, FCC
Dimethyl sulfide, 99% 250ml
MolPort-003-928-951
LTBB002388
KS-00000X7Y
6873AF
ANW-36574
Dimethyl sulfide, analytical standard
STL481894
Dimethyl sulfide, >=95.0% (GC)
AKOS009031411
LS-2960
MCULE-4525381422
RP18263
RTR-024212
UN 1164
Dimethyl sulfide, anhydrous, >=99.0%
31533-72-9
AN-23841
InChI=1/C2H6S/c1-3-2/h1-2H
KB-76628
OR000121
OR337379
SC-26847
TR-024212
FT-0603084
M0431
Dimethyl sulfide, puriss., >=99.0% (GC)
C00580
Dimethyl sulfide, natural, >=99%, FCC, FG
13741-EP2269977A2
13741-EP2277865A1
13741-EP2280006A1
13741-EP2284171A1
13741-EP2287153A1
13741-EP2298767A1
13741-EP2305656A1
13741-EP2308851A1
13741-EP2308873A1
13741-EP2311820A1
13741-EP2314576A1
13741-EP2314587A1
13741-EP2316836A1
13838-EP2292595A1
13838-EP2295409A1
13838-EP2295426A1
13838-EP2295427A1
13838-EP2295437A1
13838-EP2298775A1
13838-EP2311820A1
13838-EP2316836A1
18767-EP2270003A1
18767-EP2272832A1
18767-EP2277848A1
18767-EP2292576A2
18767-EP2292597A1
18767-EP2301933A1
18767-EP2305672A1
18767-EP2308510A1
18767-EP2308838A1
18767-EP2308877A1
18767-EP2311827A1
18767-EP2314576A1
18767-EP2314587A1
47704-EP2280006A1
47704-EP2311811A1
80926-EP2295426A1
80926-EP2295427A1
80926-EP2305687A1
Dimethyl sulfide [UN1164] [Flammable liquid]
A838342
Dimethyl sulfide, redistilled, >=99%, FCC, FG
I09-0087
Q-100810
methyl sulphide, dimethyl sulphide, exact-S, thiobismethane

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Dimethyl sulphide
Abelmoschus esculentus (L.) Moench Pod 3
Litchi chinensis Fruit 11

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
171443069Angene ChemicalSource URLSource DetailAGN-PC-0CQ86HSource Record URL
310272130Glentham Life Sciences Ltd.Source URLSource DetailGL9563Source Record URL
3602958091717 CheMall CorporationSource URLSource DetailBG07137097Source Record URL
342481837Wubei-BiochemSource URLSource DetailWB009742SUSource Record URL
3133972ChemExper Chemical DirectorySource URLSource DetailQMB@Hch@Source Record URL
57648244Sigma-AldrichSource URLSource Detail274380_SIALSource Record URL
329756126Sigma-AldrichSource URLSource Detail41624_SIALSource Record URL
57650075Sigma-AldrichSource URLSource Detail41625_SIALSource Record URL
57650900Sigma-AldrichSource URLSource Detail471577_SIALSource Record URL
329757889Sigma-AldrichSource URLSource Detail528021_SIALSource Record URL
329766870Sigma-AldrichSource URLSource Detail76048_SIALSource Record URL
329818051Sigma-AldrichSource URLSource DetailM81632_ALDRICHSource Record URL
24901304Sigma-AldrichSource URLSource DetailW274607_ALDRICHSource Record URL
24901305Sigma-AldrichSource URLSource DetailW274615_ALDRICHSource Record URL
24901306Sigma-AldrichSource URLSource DetailW274623_ALDRICHSource Record URL
253217342MculeSource URLSource DetailMCULE-4525381422Source Record URL
252498513AK Scientific, Inc. (AKSCI)Source URLSource Detail6873AFSource Record URL
319451024eNovation ChemicalsSource URLSource DetailD379732Source Record URL
164788263Finetech Industry LimitedSource URLSource DetailFT-0603084Source Record URL
126677990ChemMolSource URLSource Detail49416639Source Record URL
241129511ChemMolSource URLSource Detail99138615Source Record URL
313080715Changzhou Highassay Chemical Co., LtdSource URLSource Detailmy_sub1661Source Record URL
17137196SMIDSource URLSource DetailMSMSource Record URL
253653351labseekerSource URLSource DetailSC-26847Source Record URL
313034443Vitas-M LaboratorySource URLSource DetailSTL481894Source Record URL
204366998TractusSource URLSource DetailRTR-024212Source Record URL
204939036TractusSource URLSource DetailTR-024212Source Record URL
374187682AA BLOCKSSource URLSource DetailAA005PYGSource Record URL
131325529Amadis ChemicalSource URLSource DetailA838342Source Record URL
318312915Chem-Space.com DatabaseSource URLSource DetailCSC000210536Source Record URL
316604070ParchemSource URLSource Detail1850Source Record URL
316969969ParchemSource URLSource Detail33180Source Record URL
87572490TCI (Tokyo Chemical Industry)Source URLSource DetailM0431Source Record URL
162654512ChemTikSource URLSource DetailCTK2H7307Source Record URL
223349378Oakwood ProductsSource URLSource Detail094888Source Record URL
349293972Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0812114Source Record URL
355162197MuseChemSource URLSource DetailR019014Source Record URL
163781411Nanjing KaimuboSource URLSource DetailKB-76628Source Record URL
255345392BiosynthSource URLSource DetailQ-100810Source Record URL
174549150WutechSource URLSource DetailRP18263Source Record URL
329733233VladaChemSource URLSource DetailVL142081Source Record URL
162269112AchemicaSource URLSource DetailACMC-1BBLHSource Record URL
160804075AnwardSource URLSource DetailANW-36574Source Record URL
145342674AKos Consulting & SolutionsSource URLSource DetailAKOS009031411Source Record URL
252297664AHH Chemical co.,ltdSource URLSource DetailMB-15494Source Record URL
318515270CambridgeChemSource URLSource DetailT81060Source Record URL
223680564AN PharmaTechSource URLSource DetailAN-23841Source Record URL
91692001MolPortSource URLSource DetailMolPort-003-928-951Source Record URL
346440615King ScientificSource URLSource DetailKS-00000X7YSource Record URL
163806483King ScientificSource URLSource DetailKSC377G0PSource Record URL
85174741ISpharmSource URLSource DetailI09-0087Source Record URL
254784191Boc SciencesSource URLSource Detail75-18-3Source Record URL
252403458MolepediaSource URLSource DetailM90000871PSource Record URL
346677724LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN00164486Source Record URL
162088796Chembase.cnSource URLSource Detail107157Source Record URL
56367452MP BiomedicalsSource URLSource Detail202758Source Record URL
347755810Alfa ChemistrySource URLSource Detail75-18-3Source Record URL
104296672ABI ChemSource URLSource DetailAC1L1ANNSource Record URL
57320711NovoSeekSource URLSource Detail1068Source Record URL
316439374abcr GmbHSource URLSource DetailAB204230Source Record URL
321914035AcadechemSource URLSource DetailACDS-031455Source Record URL
318039399iChemical Technology USA IncSource URLSource DetailEBD35742Source Record URL