3-chloro-1-benzothiophene-2-carbonitrile

C9H4ClNS — CID 3769639

IUPAC3-chloro-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2ccccc2c1Cl
InChIInChI=1S/C9H4ClNS/c10-9-6-3-1-2-4-7(6)12-8(9)5-11/h1-4H
InChIKeyLUQATNNNHABPSD-UHFFFAOYSA-N
MW193.66 g/mol
LogP3.43
Rot. Bonds

About 3-chloro-1-benzothiophene-2-carbonitrile

3-chloro-1-benzothiophene-2-carbonitrile (PubChem CID 3769639) has the molecular formula C9H4ClNS and a molecular weight of 193.66 g/mol. Its IUPAC name is 3-chloro-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name3-chloro-1-benzothiophene-2-carbonitrile
PubChem CID3769639
Molecular FormulaC9H4ClNS
Molecular Weight193.66 g/mol
Exact Mass192.98
IUPAC Name3-chloro-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2ccccc2c1Cl
InChIInChI=1S/C9H4ClNS/c10-9-6-3-1-2-4-7(6)12-8(9)5-11/h1-4H
InChIKeyLUQATNNNHABPSD-UHFFFAOYSA-N
XLogP3.43
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.66
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-benzothiophene-2-carbonitrile?
The IUPAC name of 3-chloro-1-benzothiophene-2-carbonitrile (CID 3769639) is 3-chloro-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 3-chloro-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 3-chloro-1-benzothiophene-2-carbonitrile is N#Cc1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-1-benzothiophene-2-carbonitrile?
The InChIKey is LUQATNNNHABPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClNS/c10-9-6-3-1-2-4-7(6)12-8(9)5-11/h1-4H.
What are the key properties of 3-chloro-1-benzothiophene-2-carbonitrile?
3-chloro-1-benzothiophene-2-carbonitrile has a molecular weight of 193.66 g/mol, XLogP of 3.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 3769639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).