4-(3,4-dicyanophenyl)sulfanylbenzene-1,2-dicarbonitrile

C16H6N4S — CID 1380923

IUPAC4-(3,4-dicyanophenyl)sulfanylbenzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Sc2ccc(C#N)c(C#N)c2)cc1C#N
InChIInChI=1S/C16H6N4S/c17-7-11-1-3-15(5-13(11)9-19)21-16-4-2-12(8-18)14(6-16)10-20/h1-6H
InChIKeyCXXBAFVVQPCYTN-UHFFFAOYSA-N
MW286.32 g/mol
LogP3.32
Rot. Bonds2

About 4-(3,4-dicyanophenyl)sulfanylbenzene-1,2-dicarbonitrile

4-(3,4-dicyanophenyl)sulfanylbenzene-1,2-dicarbonitrile (PubChem CID 1380923) has the molecular formula C16H6N4S and a molecular weight of 286.32 g/mol. Its IUPAC name is 4-(3,4-dicyanophenyl)sulfanylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(3,4-dicyanophenyl)sulfanylbenzene-1,2-dicarbonitrile
PubChem CID1380923
Molecular FormulaC16H6N4S
Molecular Weight286.32 g/mol
Exact Mass286.03
IUPAC Name4-(3,4-dicyanophenyl)sulfanylbenzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Sc2ccc(C#N)c(C#N)c2)cc1C#N
InChIInChI=1S/C16H6N4S/c17-7-11-1-3-15(5-13(11)9-19)21-16-4-2-12(8-18)14(6-16)10-20/h1-6H
InChIKeyCXXBAFVVQPCYTN-UHFFFAOYSA-N
XLogP3.32
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dicyanophenyl)sulfanylbenzene-1,2-dicarbonitrile?
The IUPAC name of 4-(3,4-dicyanophenyl)sulfanylbenzene-1,2-dicarbonitrile (CID 1380923) is 4-(3,4-dicyanophenyl)sulfanylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(3,4-dicyanophenyl)sulfanylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(3,4-dicyanophenyl)sulfanylbenzene-1,2-dicarbonitrile is N#Cc1ccc(Sc2ccc(C#N)c(C#N)c2)cc1C#N.
What is the InChIKey of 4-(3,4-dicyanophenyl)sulfanylbenzene-1,2-dicarbonitrile?
The InChIKey is CXXBAFVVQPCYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6N4S/c17-7-11-1-3-15(5-13(11)9-19)21-16-4-2-12(8-18)14(6-16)10-20/h1-6H.
What are the key properties of 4-(3,4-dicyanophenyl)sulfanylbenzene-1,2-dicarbonitrile?
4-(3,4-dicyanophenyl)sulfanylbenzene-1,2-dicarbonitrile has a molecular weight of 286.32 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dicyanophenyl)sulfanylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 1380923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).