3,6-bis[(2-methylphenyl)sulfanyl]benzene-1,2-dicarbonitrile

C22H16N2S2 — CID 58583764

IUPAC3,6-bis[(2-methylphenyl)sulfanyl]benzene-1,2-dicarbonitrile
SMILESCc1ccccc1Sc1ccc(Sc2ccccc2C)c(C#N)c1C#N
InChIInChI=1S/C22H16N2S2/c1-15-7-3-5-9-19(15)25-21-11-12-22(18(14-24)17(21)13-23)26-20-10-6-4-8-16(20)2/h3-12H,1-2H3
InChIKeyRMAYCPMICCZYCX-UHFFFAOYSA-N
MW372.52 g/mol
LogP6.35
Rot. Bonds4

About 3,6-bis[(2-methylphenyl)sulfanyl]benzene-1,2-dicarbonitrile

3,6-bis[(2-methylphenyl)sulfanyl]benzene-1,2-dicarbonitrile (PubChem CID 58583764) has the molecular formula C22H16N2S2 and a molecular weight of 372.52 g/mol. Its IUPAC name is 3,6-bis[(2-methylphenyl)sulfanyl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,6-bis[(2-methylphenyl)sulfanyl]benzene-1,2-dicarbonitrile
PubChem CID58583764
Molecular FormulaC22H16N2S2
Molecular Weight372.52 g/mol
Exact Mass372.08
IUPAC Name3,6-bis[(2-methylphenyl)sulfanyl]benzene-1,2-dicarbonitrile
SMILESCc1ccccc1Sc1ccc(Sc2ccccc2C)c(C#N)c1C#N
InChIInChI=1S/C22H16N2S2/c1-15-7-3-5-9-19(15)25-21-11-12-22(18(14-24)17(21)13-23)26-20-10-6-4-8-16(20)2/h3-12H,1-2H3
InChIKeyRMAYCPMICCZYCX-UHFFFAOYSA-N
XLogP6.35
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.52
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis[(2-methylphenyl)sulfanyl]benzene-1,2-dicarbonitrile?
The IUPAC name of 3,6-bis[(2-methylphenyl)sulfanyl]benzene-1,2-dicarbonitrile (CID 58583764) is 3,6-bis[(2-methylphenyl)sulfanyl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,6-bis[(2-methylphenyl)sulfanyl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 3,6-bis[(2-methylphenyl)sulfanyl]benzene-1,2-dicarbonitrile is Cc1ccccc1Sc1ccc(Sc2ccccc2C)c(C#N)c1C#N.
What is the InChIKey of 3,6-bis[(2-methylphenyl)sulfanyl]benzene-1,2-dicarbonitrile?
The InChIKey is RMAYCPMICCZYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2S2/c1-15-7-3-5-9-19(15)25-21-11-12-22(18(14-24)17(21)13-23)26-20-10-6-4-8-16(20)2/h3-12H,1-2H3.
What are the key properties of 3,6-bis[(2-methylphenyl)sulfanyl]benzene-1,2-dicarbonitrile?
3,6-bis[(2-methylphenyl)sulfanyl]benzene-1,2-dicarbonitrile has a molecular weight of 372.52 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[(2-methylphenyl)sulfanyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 58583764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).