4-sulfanylbenzene-1,2-diol

C6H6O2S — CID 14925260

IUPAC4-sulfanylbenzene-1,2-diol
SMILESOc1ccc(S)cc1O
InChIInChI=1S/C6H6O2S/c7-5-2-1-4(9)3-6(5)8/h1-3,7-9H
InChIKeyHTNBBGMFIFDMFW-UHFFFAOYSA-N
MW142.18 g/mol
LogP1.39
Rot. Bonds

About 4-sulfanylbenzene-1,2-diol

4-sulfanylbenzene-1,2-diol (PubChem CID 14925260) has the molecular formula C6H6O2S and a molecular weight of 142.18 g/mol. Its IUPAC name is 4-sulfanylbenzene-1,2-diol.

Molecular Properties

Compound Name4-sulfanylbenzene-1,2-diol
PubChem CID14925260
Molecular FormulaC6H6O2S
Molecular Weight142.18 g/mol
Exact Mass142.01
IUPAC Name4-sulfanylbenzene-1,2-diol
SMILESOc1ccc(S)cc1O
InChIInChI=1S/C6H6O2S/c7-5-2-1-4(9)3-6(5)8/h1-3,7-9H
InChIKeyHTNBBGMFIFDMFW-UHFFFAOYSA-N
XLogP1.39
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.18
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-sulfanylbenzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-sulfanylbenzene-1,2-diol?
The IUPAC name of 4-sulfanylbenzene-1,2-diol (CID 14925260) is 4-sulfanylbenzene-1,2-diol.
What is the SMILES notation for 4-sulfanylbenzene-1,2-diol?
The canonical SMILES for 4-sulfanylbenzene-1,2-diol is Oc1ccc(S)cc1O.
What is the InChIKey of 4-sulfanylbenzene-1,2-diol?
The InChIKey is HTNBBGMFIFDMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2S/c7-5-2-1-4(9)3-6(5)8/h1-3,7-9H.
What are the key properties of 4-sulfanylbenzene-1,2-diol?
4-sulfanylbenzene-1,2-diol has a molecular weight of 142.18 g/mol, XLogP of 1.39, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanylbenzene-1,2-diol is sourced from PubChem (CID 14925260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).