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

C14H7ClN2S — CID 70804892

IUPAC4-(4-chlorophenyl)sulfanylbenzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Sc2ccc(Cl)cc2)cc1C#N
InChIInChI=1S/C14H7ClN2S/c15-12-2-5-13(6-3-12)18-14-4-1-10(8-16)11(7-14)9-17/h1-7H
InChIKeyGTIAZJYYTMDICN-UHFFFAOYSA-N
MW270.74 g/mol
LogP4.23
Rot. Bonds2

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

4-(4-chlorophenyl)sulfanylbenzene-1,2-dicarbonitrile (PubChem CID 70804892) has the molecular formula C14H7ClN2S and a molecular weight of 270.74 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanylbenzene-1,2-dicarbonitrile
PubChem CID70804892
Molecular FormulaC14H7ClN2S
Molecular Weight270.74 g/mol
Exact Mass270.00
IUPAC Name4-(4-chlorophenyl)sulfanylbenzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Sc2ccc(Cl)cc2)cc1C#N
InChIInChI=1S/C14H7ClN2S/c15-12-2-5-13(6-3-12)18-14-4-1-10(8-16)11(7-14)9-17/h1-7H
InChIKeyGTIAZJYYTMDICN-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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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanylbenzene-1,2-dicarbonitrile?
The IUPAC name of 4-(4-chlorophenyl)sulfanylbenzene-1,2-dicarbonitrile (CID 70804892) is 4-(4-chlorophenyl)sulfanylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(4-chlorophenyl)sulfanylbenzene-1,2-dicarbonitrile is N#Cc1ccc(Sc2ccc(Cl)cc2)cc1C#N.
What is the InChIKey of 4-(4-chlorophenyl)sulfanylbenzene-1,2-dicarbonitrile?
The InChIKey is GTIAZJYYTMDICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClN2S/c15-12-2-5-13(6-3-12)18-14-4-1-10(8-16)11(7-14)9-17/h1-7H.
What are the key properties of 4-(4-chlorophenyl)sulfanylbenzene-1,2-dicarbonitrile?
4-(4-chlorophenyl)sulfanylbenzene-1,2-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 4-(4-chlorophenyl)sulfanylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 70804892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).