Hydrogen sulphide

  • GreenMolBD CID : 2
  • Molecular Formula : H2S
  • Molecular Weight : 34.082
  • Exact Molecular Mass : 33.9877
  • IUPAC Name : sulfane
  • InChI : InChI=1S/H2S/h1H2
  • InChI Key : RWSOTUBLDIXVET-UHFFFAOYSA-N
  • Canonical SMILES : S
  • Isomeric SMILES : S
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain.

1.2. Taxonomy Tree

1.3. Alternative Parent

Long-chain fatty alcohols; Butenolides; Oxolanes; Enoate esters; Secondary alcohols; Lactones; Oxacyclic compounds; Monocarboxylic acids and derivatives; Dialkyl ethers; Organic oxides; Hydrocarbon derivatives; Carbonyl compounds;

1.4. Molecular Framework

Aliphatic heteromonocyclic compounds

1.5. Substituents

Annonaceae acetogenin skeleton; Long chain fatty alcohol; 2-furanone; Dihydrofuran; Oxolane; Enoate ester; Alpha; beta-unsaturated carboxylic ester; Secondary alcohol; Lactone; Carboxylic acid ester; Monocarboxylic acid or derivatives; Ether; Dialkyl ether; Carboxylic acid derivative; Organoheterocyclic compound; Oxacycle; Organooxygen compound; Hydrocarbon derivative; Alcohol; Carbonyl group; Organic oxygen compound; Organic oxide; Aliphatic heteromonocyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
0.1128 0 0 0 1 0 0 0 1.0382 34.1554 48.5276 0.99785

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-0.915374 1.78 -4.538 -9.62866 0.55196 5.09

4. Compound Reactivity

DLP nRFG nLMR
13 1 1

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 Mutagen Toxic 0.651735 4072.55 0.0838669 Mild Strong Moderate Non-Degradable 0.777673 4.70725

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

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Hydrogen sulphide
Abelmoschus esculentus (L.) Moench Pod 3

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
7 carbonic anhydrase 1 CA1 Homo sapiens 0.6 552127
9 carbonic anhydrase 2 CA2 Homo sapiens 40 552128
22 carbonic anhydrase 6 CA6 Homo sapiens 710 552129
23 transient receptor potential cation channel, subfamily A, member 1 Trpa1 Rattus norvegicus 116 1236295

10. Chemical Vendors

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