5-chloro-1-benzothiophene-3-carbonitrile

C9H4ClNS — CID 2776125

IUPAC5-chloro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1csc2ccc(Cl)cc12
InChIInChI=1S/C9H4ClNS/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-3,5H
InChIKeySXWOPXJSURXXCM-UHFFFAOYSA-N
MW193.66 g/mol
LogP3.43
Rot. Bonds

About 5-chloro-1-benzothiophene-3-carbonitrile

5-chloro-1-benzothiophene-3-carbonitrile (PubChem CID 2776125) has the molecular formula C9H4ClNS and a molecular weight of 193.66 g/mol. Its IUPAC name is 5-chloro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name5-chloro-1-benzothiophene-3-carbonitrile
PubChem CID2776125
Molecular FormulaC9H4ClNS
Molecular Weight193.66 g/mol
Exact Mass192.98
IUPAC Name5-chloro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1csc2ccc(Cl)cc12
InChIInChI=1S/C9H4ClNS/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-3,5H
InChIKeySXWOPXJSURXXCM-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 5-chloro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 5-chloro-1-benzothiophene-3-carbonitrile (CID 2776125) is 5-chloro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 5-chloro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 5-chloro-1-benzothiophene-3-carbonitrile is N#Cc1csc2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-1-benzothiophene-3-carbonitrile?
The InChIKey is SXWOPXJSURXXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClNS/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-3,5H.
What are the key properties of 5-chloro-1-benzothiophene-3-carbonitrile?
5-chloro-1-benzothiophene-3-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 5-chloro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 2776125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).