4,5-bis[(4-chlorophenyl)sulfanyl]benzene-1,2-dicarbonitrile

C20H10Cl2N2S2 — CID 172636190

IUPAC4,5-bis[(4-chlorophenyl)sulfanyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1cc(Sc2ccc(Cl)cc2)c(Sc2ccc(Cl)cc2)cc1C#N
InChIInChI=1S/C20H10Cl2N2S2/c21-15-1-5-17(6-2-15)25-19-9-13(11-23)14(12-24)10-20(19)26-18-7-3-16(22)4-8-18/h1-10H
InChIKeyVUVLBNUZPGXUKN-UHFFFAOYSA-N
MW413.35 g/mol
LogP7.04
Rot. Bonds4

About 4,5-bis[(4-chlorophenyl)sulfanyl]benzene-1,2-dicarbonitrile

4,5-bis[(4-chlorophenyl)sulfanyl]benzene-1,2-dicarbonitrile (PubChem CID 172636190) has the molecular formula C20H10Cl2N2S2 and a molecular weight of 413.35 g/mol. Its IUPAC name is 4,5-bis[(4-chlorophenyl)sulfanyl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-bis[(4-chlorophenyl)sulfanyl]benzene-1,2-dicarbonitrile
PubChem CID172636190
Molecular FormulaC20H10Cl2N2S2
Molecular Weight413.35 g/mol
Exact Mass411.97
IUPAC Name4,5-bis[(4-chlorophenyl)sulfanyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1cc(Sc2ccc(Cl)cc2)c(Sc2ccc(Cl)cc2)cc1C#N
InChIInChI=1S/C20H10Cl2N2S2/c21-15-1-5-17(6-2-15)25-19-9-13(11-23)14(12-24)10-20(19)26-18-7-3-16(22)4-8-18/h1-10H
InChIKeyVUVLBNUZPGXUKN-UHFFFAOYSA-N
XLogP7.04
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.35
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis[(4-chlorophenyl)sulfanyl]benzene-1,2-dicarbonitrile?
The IUPAC name of 4,5-bis[(4-chlorophenyl)sulfanyl]benzene-1,2-dicarbonitrile (CID 172636190) is 4,5-bis[(4-chlorophenyl)sulfanyl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-bis[(4-chlorophenyl)sulfanyl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-bis[(4-chlorophenyl)sulfanyl]benzene-1,2-dicarbonitrile is N#Cc1cc(Sc2ccc(Cl)cc2)c(Sc2ccc(Cl)cc2)cc1C#N.
What is the InChIKey of 4,5-bis[(4-chlorophenyl)sulfanyl]benzene-1,2-dicarbonitrile?
The InChIKey is VUVLBNUZPGXUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Cl2N2S2/c21-15-1-5-17(6-2-15)25-19-9-13(11-23)14(12-24)10-20(19)26-18-7-3-16(22)4-8-18/h1-10H.
What are the key properties of 4,5-bis[(4-chlorophenyl)sulfanyl]benzene-1,2-dicarbonitrile?
4,5-bis[(4-chlorophenyl)sulfanyl]benzene-1,2-dicarbonitrile has a molecular weight of 413.35 g/mol, XLogP of 7.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[(4-chlorophenyl)sulfanyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 172636190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).