2-(4-chlorophenyl)sulfanylbenzonitrile

C13H8ClNS — CID 3018342

IUPAC2-(4-chlorophenyl)sulfanylbenzonitrile
SMILESN#Cc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C13H8ClNS/c14-11-5-7-12(8-6-11)16-13-4-2-1-3-10(13)9-15/h1-8H
InChIKeyXQMIYDPLOZBCMD-UHFFFAOYSA-N
MW245.73 g/mol
LogP4.36
Rot. Bonds2

About 2-(4-chlorophenyl)sulfanylbenzonitrile

2-(4-chlorophenyl)sulfanylbenzonitrile (PubChem CID 3018342) has the molecular formula C13H8ClNS and a molecular weight of 245.73 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanylbenzonitrile
PubChem CID3018342
Molecular FormulaC13H8ClNS
Molecular Weight245.73 g/mol
Exact Mass245.01
IUPAC Name2-(4-chlorophenyl)sulfanylbenzonitrile
SMILESN#Cc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C13H8ClNS/c14-11-5-7-12(8-6-11)16-13-4-2-1-3-10(13)9-15/h1-8H
InChIKeyXQMIYDPLOZBCMD-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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Related Compounds

3-((4-Chlorophenylsulfonyl)methyl)benzonitrile
CID 2819005
4-[(4-Chlorophenyl)Sulfanyl]Benzonitrile
CID 10879393
2-Fluoro-6-(4-chlorophenylthio)benzonitrile
CID 2737296
3-Chloro-4-(o-tolylthio)benzonitrile
CID 44565102
4-(4-Chlorophenyl)sulfanylbenzene-1,2-dicarbonitrile
CID 70804892
Dibenzo[b,f]thiepine-10-carbonitrile
CID 826353
4-[(4-Chlorophenyl)methylsulfanyl]benzonitrile
CID 55471034
Benzyl 4-chlorophenyl sulfide
CID 4589377
Malononitrile, (p-(p-chlorobenzylthio)benzylidene)-
CID 58844
Cinnamyl(4-chlorophenyl) sulfide
CID 5829438
Benzene, 1-chloro-4-[(4-methylphenyl)thio]-
CID 821952
2-[3-(4-Chloro-phenylsulfanyl)-3-(4-fluoro-phenyl)-allyliden e]-malononitrile
CID 5372567

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanylbenzonitrile?
The IUPAC name of 2-(4-chlorophenyl)sulfanylbenzonitrile (CID 3018342) is 2-(4-chlorophenyl)sulfanylbenzonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanylbenzonitrile?
The canonical SMILES for 2-(4-chlorophenyl)sulfanylbenzonitrile is N#Cc1ccccc1Sc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanylbenzonitrile?
The InChIKey is XQMIYDPLOZBCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNS/c14-11-5-7-12(8-6-11)16-13-4-2-1-3-10(13)9-15/h1-8H.
What are the key properties of 2-(4-chlorophenyl)sulfanylbenzonitrile?
2-(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 2-(4-chlorophenyl)sulfanylbenzonitrile is sourced from PubChem (CID 3018342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).