7-sulfanyl-1-benzothiophene-3,5-diol

C8H6O2S2 — CID 130803540

IUPAC7-sulfanyl-1-benzothiophene-3,5-diol
SMILESOc1cc(S)c2scc(O)c2c1
InChIInChI=1S/C8H6O2S2/c9-4-1-5-6(10)3-12-8(5)7(11)2-4/h1-3,9-11H
InChIKeyUNXDFNIDKDSBEC-UHFFFAOYSA-N
MW198.27 g/mol
LogP2.60
Rot. Bonds

About 7-sulfanyl-1-benzothiophene-3,5-diol

7-sulfanyl-1-benzothiophene-3,5-diol (PubChem CID 130803540) has the molecular formula C8H6O2S2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 7-sulfanyl-1-benzothiophene-3,5-diol.

Molecular Properties

Compound Name7-sulfanyl-1-benzothiophene-3,5-diol
PubChem CID130803540
Molecular FormulaC8H6O2S2
Molecular Weight198.27 g/mol
Exact Mass197.98
IUPAC Name7-sulfanyl-1-benzothiophene-3,5-diol
SMILESOc1cc(S)c2scc(O)c2c1
InChIInChI=1S/C8H6O2S2/c9-4-1-5-6(10)3-12-8(5)7(11)2-4/h1-3,9-11H
InChIKeyUNXDFNIDKDSBEC-UHFFFAOYSA-N
XLogP2.60
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 7-sulfanyl-1-benzothiophene-3,5-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 7-sulfanyl-1-benzothiophene-3,5-diol?
The IUPAC name of 7-sulfanyl-1-benzothiophene-3,5-diol (CID 130803540) is 7-sulfanyl-1-benzothiophene-3,5-diol.
What is the SMILES notation for 7-sulfanyl-1-benzothiophene-3,5-diol?
The canonical SMILES for 7-sulfanyl-1-benzothiophene-3,5-diol is Oc1cc(S)c2scc(O)c2c1.
What is the InChIKey of 7-sulfanyl-1-benzothiophene-3,5-diol?
The InChIKey is UNXDFNIDKDSBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O2S2/c9-4-1-5-6(10)3-12-8(5)7(11)2-4/h1-3,9-11H.
What are the key properties of 7-sulfanyl-1-benzothiophene-3,5-diol?
7-sulfanyl-1-benzothiophene-3,5-diol has a molecular weight of 198.27 g/mol, XLogP of 2.60, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-sulfanyl-1-benzothiophene-3,5-diol is sourced from PubChem (CID 130803540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).