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

C15H10N2S — CID 10705820

IUPAC4-(4-methylphenyl)sulfanylbenzene-1,2-dicarbonitrile
SMILESCc1ccc(Sc2ccc(C#N)c(C#N)c2)cc1
InChIInChI=1S/C15H10N2S/c1-11-2-5-14(6-3-11)18-15-7-4-12(9-16)13(8-15)10-17/h2-8H,1H3
InChIKeyOFRWJSFSIHMYAF-UHFFFAOYSA-N
MW250.33 g/mol
LogP3.89
Rot. Bonds2

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

4-(4-methylphenyl)sulfanylbenzene-1,2-dicarbonitrile (PubChem CID 10705820) has the molecular formula C15H10N2S and a molecular weight of 250.33 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfanylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfanylbenzene-1,2-dicarbonitrile
PubChem CID10705820
Molecular FormulaC15H10N2S
Molecular Weight250.33 g/mol
Exact Mass250.06
IUPAC Name4-(4-methylphenyl)sulfanylbenzene-1,2-dicarbonitrile
SMILESCc1ccc(Sc2ccc(C#N)c(C#N)c2)cc1
InChIInChI=1S/C15H10N2S/c1-11-2-5-14(6-3-11)18-15-7-4-12(9-16)13(8-15)10-17/h2-8H,1H3
InChIKeyOFRWJSFSIHMYAF-UHFFFAOYSA-N
XLogP3.89
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Phenylthio)phthalonitrile
CID 371801
4-(Isopropylthio)-2-(trifluoromethyl)benzonitrile
CID 44157043
4-(Propylthio)-2-(trifluoromethyl)benzonitrile
CID 43138589
4-(Butylthio)-2-(trifluoromethyl)benzonitrile
CID 43615786
4-(Isopentylthio)-2-(trifluoromethyl)benzonitrile
CID 44564659
4-(o-Tolylthio)-2-(trifluoromethyl)benzonitrile
CID 44565202
4-Benzylsulfanylbenzene-1,2-dicarbonitrile
CID 11276756
4-(4-Chlorophenyl)sulfanylbenzene-1,2-dicarbonitrile
CID 70804892
4-Cyclohexylthio-benzonitrile
CID 58495647
3-(Phenylthio)phthalonitrile
CID 616716
4-(Tert-butylsulfanyl)benzonitrile
CID 14950093
4-(Ethylsulfanyl)benzonitrile
CID 21262891

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfanylbenzene-1,2-dicarbonitrile?
The IUPAC name of 4-(4-methylphenyl)sulfanylbenzene-1,2-dicarbonitrile (CID 10705820) is 4-(4-methylphenyl)sulfanylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(4-methylphenyl)sulfanylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(4-methylphenyl)sulfanylbenzene-1,2-dicarbonitrile is Cc1ccc(Sc2ccc(C#N)c(C#N)c2)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfanylbenzene-1,2-dicarbonitrile?
The InChIKey is OFRWJSFSIHMYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2S/c1-11-2-5-14(6-3-11)18-15-7-4-12(9-16)13(8-15)10-17/h2-8H,1H3.
What are the key properties of 4-(4-methylphenyl)sulfanylbenzene-1,2-dicarbonitrile?
4-(4-methylphenyl)sulfanylbenzene-1,2-dicarbonitrile has a molecular weight of 250.33 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfanylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 10705820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).