3-methylsulfonyl-2H-1,3-thiazole-2-thiol

C4H7NO2S3 — CID 87416744

IUPAC3-methylsulfonyl-2H-1,3-thiazole-2-thiol
SMILESCS(=O)(=O)N1C=CSC1S
InChIInChI=1S/C4H7NO2S3/c1-10(6,7)5-2-3-9-4(5)8/h2-4,8H,1H3
InChIKeyLSGYRSGRKBLOND-UHFFFAOYSA-N
MW197.31 g/mol
LogP0.68
Rot. Bonds1

About 3-methylsulfonyl-2H-1,3-thiazole-2-thiol

3-methylsulfonyl-2H-1,3-thiazole-2-thiol (PubChem CID 87416744) has the molecular formula C4H7NO2S3 and a molecular weight of 197.31 g/mol. Its IUPAC name is 3-methylsulfonyl-2H-1,3-thiazole-2-thiol.

Molecular Properties

Compound Name3-methylsulfonyl-2H-1,3-thiazole-2-thiol
PubChem CID87416744
Molecular FormulaC4H7NO2S3
Molecular Weight197.31 g/mol
Exact Mass196.96
IUPAC Name3-methylsulfonyl-2H-1,3-thiazole-2-thiol
SMILESCS(=O)(=O)N1C=CSC1S
InChIInChI=1S/C4H7NO2S3/c1-10(6,7)5-2-3-9-4(5)8/h2-4,8H,1H3
InChIKeyLSGYRSGRKBLOND-UHFFFAOYSA-N
XLogP0.68
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-2H-1,3-thiazole-2-thiol?
The IUPAC name of 3-methylsulfonyl-2H-1,3-thiazole-2-thiol (CID 87416744) is 3-methylsulfonyl-2H-1,3-thiazole-2-thiol.
What is the SMILES notation for 3-methylsulfonyl-2H-1,3-thiazole-2-thiol?
The canonical SMILES for 3-methylsulfonyl-2H-1,3-thiazole-2-thiol is CS(=O)(=O)N1C=CSC1S.
What is the InChIKey of 3-methylsulfonyl-2H-1,3-thiazole-2-thiol?
The InChIKey is LSGYRSGRKBLOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO2S3/c1-10(6,7)5-2-3-9-4(5)8/h2-4,8H,1H3.
What are the key properties of 3-methylsulfonyl-2H-1,3-thiazole-2-thiol?
3-methylsulfonyl-2H-1,3-thiazole-2-thiol has a molecular weight of 197.31 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-2H-1,3-thiazole-2-thiol is sourced from PubChem (CID 87416744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).