6-chloro-3-methoxy-1-benzothiophene-2-thiol

C9H7ClOS2 — CID 130870490

IUPAC6-chloro-3-methoxy-1-benzothiophene-2-thiol
SMILESCOc1c(S)sc2cc(Cl)ccc12
InChIInChI=1S/C9H7ClOS2/c1-11-8-6-3-2-5(10)4-7(6)13-9(8)12/h2-4,12H,1H3
InChIKeySWEUWXSEPBPLDJ-UHFFFAOYSA-N
MW230.74 g/mol
LogP3.85
Rot. Bonds1

About 6-chloro-3-methoxy-1-benzothiophene-2-thiol

6-chloro-3-methoxy-1-benzothiophene-2-thiol (PubChem CID 130870490) has the molecular formula C9H7ClOS2 and a molecular weight of 230.74 g/mol. Its IUPAC name is 6-chloro-3-methoxy-1-benzothiophene-2-thiol.

Molecular Properties

Compound Name6-chloro-3-methoxy-1-benzothiophene-2-thiol
PubChem CID130870490
Molecular FormulaC9H7ClOS2
Molecular Weight230.74 g/mol
Exact Mass229.96
IUPAC Name6-chloro-3-methoxy-1-benzothiophene-2-thiol
SMILESCOc1c(S)sc2cc(Cl)ccc12
InChIInChI=1S/C9H7ClOS2/c1-11-8-6-3-2-5(10)4-7(6)13-9(8)12/h2-4,12H,1H3
InChIKeySWEUWXSEPBPLDJ-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'}

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Related Compounds

6-chloro-2-fluoro-3-methoxy-1-benzothiophene
CID 130792276
6-chloro-3-fluoro-2-methoxy-1-benzothiophene
CID 130898277
6-chloro-3-methoxy-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 53014216
2,7-dichloro-[1]benzothiolo[3,2-b][1]benzothiole
CID 12549782
3,6-dichloro-2-iodo-1-benzothiophene
CID 131138112
7-chloro-2-sulfanylthiochromen-4-one
CID 11172237
2-chloro-6-fluoro-3-methoxy-1-benzothiophene
CID 130839104
3,6-dichloro-2-methyl-1-benzothiophene;ethane
CID 144669158
6-chloro-N-[(4-fluorophenyl)methyl]-3-methoxy-1-benzothiophene-2-carboxamide
CID 50846058
2,6-dichloro-3-methylsulfanyl-1-benzothiophene
CID 131223527
2-(chloromethyl)-6-iodo-3-methoxy-1-benzothiophene
CID 131076549
6-chloro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylate
CID 168781003

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-methoxy-1-benzothiophene-2-thiol?
The IUPAC name of 6-chloro-3-methoxy-1-benzothiophene-2-thiol (CID 130870490) is 6-chloro-3-methoxy-1-benzothiophene-2-thiol.
What is the SMILES notation for 6-chloro-3-methoxy-1-benzothiophene-2-thiol?
The canonical SMILES for 6-chloro-3-methoxy-1-benzothiophene-2-thiol is COc1c(S)sc2cc(Cl)ccc12.
What is the InChIKey of 6-chloro-3-methoxy-1-benzothiophene-2-thiol?
The InChIKey is SWEUWXSEPBPLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClOS2/c1-11-8-6-3-2-5(10)4-7(6)13-9(8)12/h2-4,12H,1H3.
What are the key properties of 6-chloro-3-methoxy-1-benzothiophene-2-thiol?
6-chloro-3-methoxy-1-benzothiophene-2-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 6-chloro-3-methoxy-1-benzothiophene-2-thiol is sourced from PubChem (CID 130870490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).