7-chloro-3-sulfanyl-1-benzothiophen-6-ol

C8H5ClOS2 — CID 131123887

IUPAC7-chloro-3-sulfanyl-1-benzothiophen-6-ol
SMILESOc1ccc2c(S)csc2c1Cl
InChIInChI=1S/C8H5ClOS2/c9-7-5(10)2-1-4-6(11)3-12-8(4)7/h1-3,10-11H
InChIKeyUSDMAUVHLMMHDA-UHFFFAOYSA-N
MW216.71 g/mol
LogP3.55
Rot. Bonds

About 7-chloro-3-sulfanyl-1-benzothiophen-6-ol

7-chloro-3-sulfanyl-1-benzothiophen-6-ol (PubChem CID 131123887) has the molecular formula C8H5ClOS2 and a molecular weight of 216.71 g/mol. Its IUPAC name is 7-chloro-3-sulfanyl-1-benzothiophen-6-ol.

Molecular Properties

Compound Name7-chloro-3-sulfanyl-1-benzothiophen-6-ol
PubChem CID131123887
Molecular FormulaC8H5ClOS2
Molecular Weight216.71 g/mol
Exact Mass215.95
IUPAC Name7-chloro-3-sulfanyl-1-benzothiophen-6-ol
SMILESOc1ccc2c(S)csc2c1Cl
InChIInChI=1S/C8H5ClOS2/c9-7-5(10)2-1-4-6(11)3-12-8(4)7/h1-3,10-11H
InChIKeyUSDMAUVHLMMHDA-UHFFFAOYSA-N
XLogP3.55
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.71
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-7-sulfanyl-1-benzothiophen-3-ol
CID 130793067
6-fluoro-3-sulfanyl-1-benzothiophene-7-carbonitrile
CID 130803922
7-chloro-3-hydroxy-1-benzothiophene-6-carbonitrile
CID 131145943
(7-fluoro-3-sulfanyl-1-benzothiophen-6-yl)methanol
CID 131000562
7-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol
CID 130884454
7-fluoro-3-sulfanyl-1-benzothiophene-6-carboxylic acid
CID 131145525
6-fluoro-3-sulfanyl-1-benzothiophene-7-carboxylic acid
CID 130827090
6-bromo-3-sulfanyl-1-benzothiophene-7-carbonitrile
CID 130855212
3-methylsulfanyl-7-sulfanyl-1-benzothiophen-6-ol
CID 130821591
4-ethyl-3-sulfanyl-1-benzothiophen-7-ol
CID 131123131
6-amino-7-chloro-1-benzothiophene-4-thiol
CID 130803456
7-sulfanyl-1-benzothiophene-3,5-diol
CID 130803540

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-sulfanyl-1-benzothiophen-6-ol?
The IUPAC name of 7-chloro-3-sulfanyl-1-benzothiophen-6-ol (CID 131123887) is 7-chloro-3-sulfanyl-1-benzothiophen-6-ol.
What is the SMILES notation for 7-chloro-3-sulfanyl-1-benzothiophen-6-ol?
The canonical SMILES for 7-chloro-3-sulfanyl-1-benzothiophen-6-ol is Oc1ccc2c(S)csc2c1Cl.
What is the InChIKey of 7-chloro-3-sulfanyl-1-benzothiophen-6-ol?
The InChIKey is USDMAUVHLMMHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClOS2/c9-7-5(10)2-1-4-6(11)3-12-8(4)7/h1-3,10-11H.
What are the key properties of 7-chloro-3-sulfanyl-1-benzothiophen-6-ol?
7-chloro-3-sulfanyl-1-benzothiophen-6-ol has a molecular weight of 216.71 g/mol, XLogP of 3.55, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-sulfanyl-1-benzothiophen-6-ol is sourced from PubChem (CID 131123887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).