2-chloro-4-sulfanyl-1-benzothiophene-6-carbonitrile

C9H4ClNS2 — CID 131091431

IUPAC2-chloro-4-sulfanyl-1-benzothiophene-6-carbonitrile
SMILESN#Cc1cc(S)c2cc(Cl)sc2c1
InChIInChI=1S/C9H4ClNS2/c10-9-3-6-7(12)1-5(4-11)2-8(6)13-9/h1-3,12H
InChIKeyJVEDSKUIRBRLDS-UHFFFAOYSA-N
MW225.73 g/mol
LogP3.72
Rot. Bonds

About 2-chloro-4-sulfanyl-1-benzothiophene-6-carbonitrile

2-chloro-4-sulfanyl-1-benzothiophene-6-carbonitrile (PubChem CID 131091431) has the molecular formula C9H4ClNS2 and a molecular weight of 225.73 g/mol. Its IUPAC name is 2-chloro-4-sulfanyl-1-benzothiophene-6-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-sulfanyl-1-benzothiophene-6-carbonitrile
PubChem CID131091431
Molecular FormulaC9H4ClNS2
Molecular Weight225.73 g/mol
Exact Mass224.95
IUPAC Name2-chloro-4-sulfanyl-1-benzothiophene-6-carbonitrile
SMILESN#Cc1cc(S)c2cc(Cl)sc2c1
InChIInChI=1S/C9H4ClNS2/c10-9-3-6-7(12)1-5(4-11)2-8(6)13-9/h1-3,12H
InChIKeyJVEDSKUIRBRLDS-UHFFFAOYSA-N
XLogP3.72
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.73
LogP ≤ 53.72
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

2-(hydroxymethyl)-4-sulfanyl-1-benzothiophene-6-carbonitrile
CID 131214285
2-chloro-6-ethyl-1-benzothiophene-4-thiol
CID 131190909
2,3-dichloro-1-benzothiophene-6-carbonitrile
CID 130839787
3,5-dichloro-4-sulfanylbenzonitrile
CID 177238776
2-chloro-3-iodo-1-benzothiophene-6-carbonitrile
CID 130826404
2,4-dihydroxy-1-benzothiophene-6-carbonitrile
CID 131138258
7-fluorodibenzothiophene-3-carbonitrile
CID 50993107
3-(chloromethyl)-7-sulfanyl-1-benzothiophene-5-carbonitrile
CID 130901168
2-(5-bromo-2-chloro-1-benzothiophen-4-yl)acetonitrile
CID 130839609
2-chloro-4-(difluoromethyl)-6-fluoro-1-benzothiophene
CID 130803877
4-iodo-3-methyl-5-sulfanylbenzonitrile
CID 171025820
6-bromo-2-chloro-1-benzothiophene-5-carbonitrile
CID 130788136

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-sulfanyl-1-benzothiophene-6-carbonitrile?
The IUPAC name of 2-chloro-4-sulfanyl-1-benzothiophene-6-carbonitrile (CID 131091431) is 2-chloro-4-sulfanyl-1-benzothiophene-6-carbonitrile.
What is the SMILES notation for 2-chloro-4-sulfanyl-1-benzothiophene-6-carbonitrile?
The canonical SMILES for 2-chloro-4-sulfanyl-1-benzothiophene-6-carbonitrile is N#Cc1cc(S)c2cc(Cl)sc2c1.
What is the InChIKey of 2-chloro-4-sulfanyl-1-benzothiophene-6-carbonitrile?
The InChIKey is JVEDSKUIRBRLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClNS2/c10-9-3-6-7(12)1-5(4-11)2-8(6)13-9/h1-3,12H.
What are the key properties of 2-chloro-4-sulfanyl-1-benzothiophene-6-carbonitrile?
2-chloro-4-sulfanyl-1-benzothiophene-6-carbonitrile has a molecular weight of 225.73 g/mol, XLogP of 3.72, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-sulfanyl-1-benzothiophene-6-carbonitrile is sourced from PubChem (CID 131091431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).