4-(4-chlorophenyl)sulfanylbenzonitrile

C13H8ClNS — CID 10879393

IUPAC4-(4-chlorophenyl)sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C13H8ClNS/c14-11-3-7-13(8-4-11)16-12-5-1-10(9-15)2-6-12/h1-8H
InChIKeyCNIPIGLQDBYVPE-UHFFFAOYSA-N
MW245.73 g/mol
LogP4.36
Rot. Bonds2

About 4-(4-chlorophenyl)sulfanylbenzonitrile

4-(4-chlorophenyl)sulfanylbenzonitrile (PubChem CID 10879393) has the molecular formula C13H8ClNS and a molecular weight of 245.73 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanylbenzonitrile
PubChem CID10879393
Molecular FormulaC13H8ClNS
Molecular Weight245.73 g/mol
Exact Mass245.01
IUPAC Name4-(4-chlorophenyl)sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C13H8ClNS/c14-11-3-7-13(8-4-11)16-12-5-1-10(9-15)2-6-12/h1-8H
InChIKeyCNIPIGLQDBYVPE-UHFFFAOYSA-N
XLogP4.36
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanylbenzonitrile?
The IUPAC name of 4-(4-chlorophenyl)sulfanylbenzonitrile (CID 10879393) is 4-(4-chlorophenyl)sulfanylbenzonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanylbenzonitrile?
The canonical SMILES for 4-(4-chlorophenyl)sulfanylbenzonitrile is N#Cc1ccc(Sc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanylbenzonitrile?
The InChIKey is CNIPIGLQDBYVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNS/c14-11-3-7-13(8-4-11)16-12-5-1-10(9-15)2-6-12/h1-8H.
What are the key properties of 4-(4-chlorophenyl)sulfanylbenzonitrile?
4-(4-chlorophenyl)sulfanylbenzonitrile has a molecular weight of 245.73 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanylbenzonitrile is sourced from PubChem (CID 10879393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).