2-(4-chlorophenyl)sulfanylbenzene-1,4-dicarbonitrile

C14H7ClN2S — CID 10516242

IUPAC2-(4-chlorophenyl)sulfanylbenzene-1,4-dicarbonitrile
SMILESN#Cc1ccc(C#N)c(Sc2ccc(Cl)cc2)c1
InChIInChI=1S/C14H7ClN2S/c15-12-3-5-13(6-4-12)18-14-7-10(8-16)1-2-11(14)9-17/h1-7H
InChIKeyIHHBNKXLLADLCD-UHFFFAOYSA-N
MW270.74 g/mol
LogP4.23
Rot. Bonds2

About 2-(4-chlorophenyl)sulfanylbenzene-1,4-dicarbonitrile

2-(4-chlorophenyl)sulfanylbenzene-1,4-dicarbonitrile (PubChem CID 10516242) has the molecular formula C14H7ClN2S and a molecular weight of 270.74 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanylbenzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanylbenzene-1,4-dicarbonitrile
PubChem CID10516242
Molecular FormulaC14H7ClN2S
Molecular Weight270.74 g/mol
Exact Mass270.00
IUPAC Name2-(4-chlorophenyl)sulfanylbenzene-1,4-dicarbonitrile
SMILESN#Cc1ccc(C#N)c(Sc2ccc(Cl)cc2)c1
InChIInChI=1S/C14H7ClN2S/c15-12-3-5-13(6-4-12)18-14-7-10(8-16)1-2-11(14)9-17/h1-7H
InChIKeyIHHBNKXLLADLCD-UHFFFAOYSA-N
XLogP4.23
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.74
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-(4-chlorophenyl)sulfanylbenzonitrile
CID 63538752
2-(4-methoxyphenyl)sulfanylbenzene-1,4-dicarbonitrile
CID 10778161
2-(4-propoxyphenyl)sulfanylbenzene-1,4-dicarbonitrile
CID 10565745
4-(4-aminophenyl)sulfanylbenzene-1,3-dicarbonitrile
CID 91878310
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzonitrile
CID 115478412
2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile
CID 706763
3-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile
CID 63088067
5-(4-chlorophenyl)sulfanyl-2-hydroxybenzonitrile
CID 91877020
5-chloro-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile
CID 63537773
4-chloro-2-(2,4-difluorophenyl)sulfanylbenzonitrile
CID 63538295
3-cyano-4-(4-cyanophenyl)sulfanylbenzoic acid
CID 91878249
4-(4-methoxyphenyl)sulfanylbenzene-1,3-dicarbonitrile
CID 91878360

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanylbenzene-1,4-dicarbonitrile?
The IUPAC name of 2-(4-chlorophenyl)sulfanylbenzene-1,4-dicarbonitrile (CID 10516242) is 2-(4-chlorophenyl)sulfanylbenzene-1,4-dicarbonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanylbenzene-1,4-dicarbonitrile?
The canonical SMILES for 2-(4-chlorophenyl)sulfanylbenzene-1,4-dicarbonitrile is N#Cc1ccc(C#N)c(Sc2ccc(Cl)cc2)c1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanylbenzene-1,4-dicarbonitrile?
The InChIKey is IHHBNKXLLADLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClN2S/c15-12-3-5-13(6-4-12)18-14-7-10(8-16)1-2-11(14)9-17/h1-7H.
What are the key properties of 2-(4-chlorophenyl)sulfanylbenzene-1,4-dicarbonitrile?
2-(4-chlorophenyl)sulfanylbenzene-1,4-dicarbonitrile has a molecular weight of 270.74 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanylbenzene-1,4-dicarbonitrile is sourced from PubChem (CID 10516242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).