4-cyclohexylsulfanylbenzene-1,2-dicarbonitrile

C14H14N2S — CID 71454081

IUPAC4-cyclohexylsulfanylbenzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(SC2CCCCC2)cc1C#N
InChIInChI=1S/C14H14N2S/c15-9-11-6-7-14(8-12(11)10-16)17-13-4-2-1-3-5-13/h6-8,13H,1-5H2
InChIKeyCXESXUITUZNGLQ-UHFFFAOYSA-N
MW242.35 g/mol
LogP3.85
Rot. Bonds2

About 4-cyclohexylsulfanylbenzene-1,2-dicarbonitrile

4-cyclohexylsulfanylbenzene-1,2-dicarbonitrile (PubChem CID 71454081) has the molecular formula C14H14N2S and a molecular weight of 242.35 g/mol. Its IUPAC name is 4-cyclohexylsulfanylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-cyclohexylsulfanylbenzene-1,2-dicarbonitrile
PubChem CID71454081
Molecular FormulaC14H14N2S
Molecular Weight242.35 g/mol
Exact Mass242.09
IUPAC Name4-cyclohexylsulfanylbenzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(SC2CCCCC2)cc1C#N
InChIInChI=1S/C14H14N2S/c15-9-11-6-7-14(8-12(11)10-16)17-13-4-2-1-3-5-13/h6-8,13H,1-5H2
InChIKeyCXESXUITUZNGLQ-UHFFFAOYSA-N
XLogP3.85
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 53.85
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-Cyclohexylthio-benzonitrile
CID 58495647
3-(Phenylthio)phthalonitrile
CID 616716
4-(Tert-butylsulfanyl)benzonitrile
CID 14950093
4-(Ethylsulfanyl)benzonitrile
CID 21262891
2-{[4-(Methylsulfanyl)phenyl]methylidene}propanedinitrile
CID 710163

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylsulfanylbenzene-1,2-dicarbonitrile?
The IUPAC name of 4-cyclohexylsulfanylbenzene-1,2-dicarbonitrile (CID 71454081) is 4-cyclohexylsulfanylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-cyclohexylsulfanylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-cyclohexylsulfanylbenzene-1,2-dicarbonitrile is N#Cc1ccc(SC2CCCCC2)cc1C#N.
What is the InChIKey of 4-cyclohexylsulfanylbenzene-1,2-dicarbonitrile?
The InChIKey is CXESXUITUZNGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2S/c15-9-11-6-7-14(8-12(11)10-16)17-13-4-2-1-3-5-13/h6-8,13H,1-5H2.
What are the key properties of 4-cyclohexylsulfanylbenzene-1,2-dicarbonitrile?
4-cyclohexylsulfanylbenzene-1,2-dicarbonitrile has a molecular weight of 242.35 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylsulfanylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 71454081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).