2-(2,5-dimethylphenyl)sulfanylcyclohexane-1-carbonitrile

C15H19NS — CID 43293186

IUPAC2-(2,5-dimethylphenyl)sulfanylcyclohexane-1-carbonitrile
SMILESCc1ccc(C)c(SC2CCCCC2C#N)c1
InChIInChI=1S/C15H19NS/c1-11-7-8-12(2)15(9-11)17-14-6-4-3-5-13(14)10-16/h7-9,13-14H,3-6H2,1-2H3
InChIKeyRIGZXZMHXQNLSX-UHFFFAOYSA-N
MW245.39 g/mol
LogP4.48
Rot. Bonds2

About 2-(2,5-dimethylphenyl)sulfanylcyclohexane-1-carbonitrile

2-(2,5-dimethylphenyl)sulfanylcyclohexane-1-carbonitrile (PubChem CID 43293186) has the molecular formula C15H19NS and a molecular weight of 245.39 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)sulfanylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)sulfanylcyclohexane-1-carbonitrile
PubChem CID43293186
Molecular FormulaC15H19NS
Molecular Weight245.39 g/mol
Exact Mass245.12
IUPAC Name2-(2,5-dimethylphenyl)sulfanylcyclohexane-1-carbonitrile
SMILESCc1ccc(C)c(SC2CCCCC2C#N)c1
InChIInChI=1S/C15H19NS/c1-11-7-8-12(2)15(9-11)17-14-6-4-3-5-13(14)10-16/h7-9,13-14H,3-6H2,1-2H3
InChIKeyRIGZXZMHXQNLSX-UHFFFAOYSA-N
XLogP4.48
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Cyclohexylthio-benzonitrile
CID 58495647
2-(Methylthio)benzonitrile
CID 138781
Dibenzo[b,f]thiepine-10-carbonitrile
CID 826353
4-(Benzylthio)benzonitrile
CID 852572
Phenyl(phenylthio)acetonitrile
CID 303970
4-{[(4-Fluorophenyl)sulfanyl]methyl}benzonitrile
CID 4904366
2-(Ethylsulfanyl)benzonitrile
CID 13213856
2-(Cyclopropylsulfanyl)benzonitrile
CID 57448160
4-Methyl-2-(methylsulfanyl)benzonitrile
CID 62302644
4-[(3-Fluorophenyl)sulfanylmethyl]benzonitrile
CID 80064618
(2,5-Dimethylphenyl)-(fluoromethyl)-phenylsulfanium
CID 87429170
3-Phenyl-2-phenylsulfanylpropanenitrile
CID 2825157

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)sulfanylcyclohexane-1-carbonitrile?
The IUPAC name of 2-(2,5-dimethylphenyl)sulfanylcyclohexane-1-carbonitrile (CID 43293186) is 2-(2,5-dimethylphenyl)sulfanylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(2,5-dimethylphenyl)sulfanylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-(2,5-dimethylphenyl)sulfanylcyclohexane-1-carbonitrile is Cc1ccc(C)c(SC2CCCCC2C#N)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)sulfanylcyclohexane-1-carbonitrile?
The InChIKey is RIGZXZMHXQNLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NS/c1-11-7-8-12(2)15(9-11)17-14-6-4-3-5-13(14)10-16/h7-9,13-14H,3-6H2,1-2H3.
What are the key properties of 2-(2,5-dimethylphenyl)sulfanylcyclohexane-1-carbonitrile?
2-(2,5-dimethylphenyl)sulfanylcyclohexane-1-carbonitrile has a molecular weight of 245.39 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)sulfanylcyclohexane-1-carbonitrile is sourced from PubChem (CID 43293186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).