5-chloro-2-methoxy-1-benzothiophene-7-thiol

C9H7ClOS2 — CID 131076226

IUPAC5-chloro-2-methoxy-1-benzothiophene-7-thiol
SMILESCOc1cc2cc(Cl)cc(S)c2s1
InChIInChI=1S/C9H7ClOS2/c1-11-8-3-5-2-6(10)4-7(12)9(5)13-8/h2-4,12H,1H3
InChIKeyPMIZMJSZMJKIMR-UHFFFAOYSA-N
MW230.74 g/mol
LogP3.85
Rot. Bonds1

About 5-chloro-2-methoxy-1-benzothiophene-7-thiol

5-chloro-2-methoxy-1-benzothiophene-7-thiol (PubChem CID 131076226) has the molecular formula C9H7ClOS2 and a molecular weight of 230.74 g/mol. Its IUPAC name is 5-chloro-2-methoxy-1-benzothiophene-7-thiol.

Molecular Properties

Compound Name5-chloro-2-methoxy-1-benzothiophene-7-thiol
PubChem CID131076226
Molecular FormulaC9H7ClOS2
Molecular Weight230.74 g/mol
Exact Mass229.96
IUPAC Name5-chloro-2-methoxy-1-benzothiophene-7-thiol
SMILESCOc1cc2cc(Cl)cc(S)c2s1
InChIInChI=1S/C9H7ClOS2/c1-11-8-3-5-2-6(10)4-7(12)9(5)13-8/h2-4,12H,1H3
InChIKeyPMIZMJSZMJKIMR-UHFFFAOYSA-N
XLogP3.85
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.74
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-chloro-2-methoxy-1-benzothiophene-7-thiol with MolForge

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

Launch Full Analysis

Related Compounds

5-iodo-2-methoxy-1-benzothiophene-7-thiol
CID 131169474
7-amino-2-methoxy-1-benzothiophene-5-thiol
CID 131123892
2-ethyl-5-methoxy-1-benzothiophene-7-thiol
CID 131057574
6-chloro-2-methoxy-1-benzothiophen-7-amine
CID 130961312
6-fluoro-7-methoxy-1-benzothiophene-2-thiol
CID 131124415
7-fluoro-2-methoxy-1-benzothiophen-6-amine
CID 130956275
5-chloro-3-methoxy-2-propoxybenzenethiol
CID 91874262
6-bromo-7-(chloromethyl)-2-methoxy-1-benzothiophene
CID 130878439
5-chloro-7-methoxy-1-benzofuran
CID 123860132
2,5-dimethoxy-1-benzothiophene
CID 69101358
(2-methoxy-5-sulfanyl-1-benzothiophen-4-yl)methanol
CID 130914899
6-chloro-3-methoxy-1-benzothiophene-2-thiol
CID 130870490

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-1-benzothiophene-7-thiol?
The IUPAC name of 5-chloro-2-methoxy-1-benzothiophene-7-thiol (CID 131076226) is 5-chloro-2-methoxy-1-benzothiophene-7-thiol.
What is the SMILES notation for 5-chloro-2-methoxy-1-benzothiophene-7-thiol?
The canonical SMILES for 5-chloro-2-methoxy-1-benzothiophene-7-thiol is COc1cc2cc(Cl)cc(S)c2s1.
What is the InChIKey of 5-chloro-2-methoxy-1-benzothiophene-7-thiol?
The InChIKey is PMIZMJSZMJKIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClOS2/c1-11-8-3-5-2-6(10)4-7(12)9(5)13-8/h2-4,12H,1H3.
What are the key properties of 5-chloro-2-methoxy-1-benzothiophene-7-thiol?
5-chloro-2-methoxy-1-benzothiophene-7-thiol has a molecular weight of 230.74 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-1-benzothiophene-7-thiol is sourced from PubChem (CID 131076226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).