2-benzylsulfanyl-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile

C19H27NS — CID 43292999

IUPAC2-benzylsulfanyl-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
SMILESCCC(C)(C)C1CCC(C#N)C(SCc2ccccc2)C1
InChIInChI=1S/C19H27NS/c1-4-19(2,3)17-11-10-16(13-20)18(12-17)21-14-15-8-6-5-7-9-15/h5-9,16-18H,4,10-12,14H2,1-3H3
InChIKeyHOVMEOIHYLVTKJ-UHFFFAOYSA-N
MW301.50 g/mol
LogP5.66
Rot. Bonds5

About 2-benzylsulfanyl-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile

2-benzylsulfanyl-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile (PubChem CID 43292999) has the molecular formula C19H27NS and a molecular weight of 301.50 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
PubChem CID43292999
Molecular FormulaC19H27NS
Molecular Weight301.50 g/mol
Exact Mass301.19
IUPAC Name2-benzylsulfanyl-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
SMILESCCC(C)(C)C1CCC(C#N)C(SCc2ccccc2)C1
InChIInChI=1S/C19H27NS/c1-4-19(2,3)17-11-10-16(13-20)18(12-17)21-14-15-8-6-5-7-9-15/h5-9,16-18H,4,10-12,14H2,1-3H3
InChIKeyHOVMEOIHYLVTKJ-UHFFFAOYSA-N
XLogP5.66
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.50
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile (CID 43292999) is 2-benzylsulfanyl-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile is CCC(C)(C)C1CCC(C#N)C(SCc2ccccc2)C1.
What is the InChIKey of 2-benzylsulfanyl-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile?
The InChIKey is HOVMEOIHYLVTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NS/c1-4-19(2,3)17-11-10-16(13-20)18(12-17)21-14-15-8-6-5-7-9-15/h5-9,16-18H,4,10-12,14H2,1-3H3.
What are the key properties of 2-benzylsulfanyl-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile?
2-benzylsulfanyl-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile has a molecular weight of 301.50 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 43292999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).