4-benzylsulfanylbenzene-1,2-dicarbonitrile

C15H10N2S — CID 11276756

IUPAC4-benzylsulfanylbenzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(SCc2ccccc2)cc1C#N
InChIInChI=1S/C15H10N2S/c16-9-13-6-7-15(8-14(13)10-17)18-11-12-4-2-1-3-5-12/h1-8H,11H2
InChIKeyDZQBBCRLXMGVGW-UHFFFAOYSA-N
MW250.33 g/mol
LogP3.72
Rot. Bonds3

About 4-benzylsulfanylbenzene-1,2-dicarbonitrile

4-benzylsulfanylbenzene-1,2-dicarbonitrile (PubChem CID 11276756) has the molecular formula C15H10N2S and a molecular weight of 250.33 g/mol. Its IUPAC name is 4-benzylsulfanylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-benzylsulfanylbenzene-1,2-dicarbonitrile
PubChem CID11276756
Molecular FormulaC15H10N2S
Molecular Weight250.33 g/mol
Exact Mass250.06
IUPAC Name4-benzylsulfanylbenzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(SCc2ccccc2)cc1C#N
InChIInChI=1S/C15H10N2S/c16-9-13-6-7-15(8-14(13)10-17)18-11-12-4-2-1-3-5-12/h1-8H,11H2
InChIKeyDZQBBCRLXMGVGW-UHFFFAOYSA-N
XLogP3.72
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 53.72
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-(4-Chlorophenyl)sulfanylbenzene-1,2-dicarbonitrile
CID 70804892
4-Cyclohexylthio-benzonitrile
CID 58495647
3-(Phenylthio)phthalonitrile
CID 616716
4-(Ethylsulfanyl)benzonitrile
CID 21262891
4-(Mesitylthio)-2-(trifluoromethyl)benzonitrile
CID 44565205
Dibenzo[b,f]thiepine-10-carbonitrile
CID 826353

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanylbenzene-1,2-dicarbonitrile?
The IUPAC name of 4-benzylsulfanylbenzene-1,2-dicarbonitrile (CID 11276756) is 4-benzylsulfanylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-benzylsulfanylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-benzylsulfanylbenzene-1,2-dicarbonitrile is N#Cc1ccc(SCc2ccccc2)cc1C#N.
What is the InChIKey of 4-benzylsulfanylbenzene-1,2-dicarbonitrile?
The InChIKey is DZQBBCRLXMGVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2S/c16-9-13-6-7-15(8-14(13)10-17)18-11-12-4-2-1-3-5-12/h1-8H,11H2.
What are the key properties of 4-benzylsulfanylbenzene-1,2-dicarbonitrile?
4-benzylsulfanylbenzene-1,2-dicarbonitrile has a molecular weight of 250.33 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 11276756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).