2-cyclohexylsulfonyl-4-methylcyclohexane-1-carbonitrile

C14H23NO2S — CID 64691026

IUPAC2-cyclohexylsulfonyl-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)C(S(=O)(=O)C2CCCCC2)C1
InChIInChI=1S/C14H23NO2S/c1-11-7-8-12(10-15)14(9-11)18(16,17)13-5-3-2-4-6-13/h11-14H,2-9H2,1H3
InChIKeySVFCGMZFSVXVJP-UHFFFAOYSA-N
MW269.41 g/mol
LogP3.06
Rot. Bonds2

About 2-cyclohexylsulfonyl-4-methylcyclohexane-1-carbonitrile

2-cyclohexylsulfonyl-4-methylcyclohexane-1-carbonitrile (PubChem CID 64691026) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is 2-cyclohexylsulfonyl-4-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-cyclohexylsulfonyl-4-methylcyclohexane-1-carbonitrile
PubChem CID64691026
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name2-cyclohexylsulfonyl-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)C(S(=O)(=O)C2CCCCC2)C1
InChIInChI=1S/C14H23NO2S/c1-11-7-8-12(10-15)14(9-11)18(16,17)13-5-3-2-4-6-13/h11-14H,2-9H2,1H3
InChIKeySVFCGMZFSVXVJP-UHFFFAOYSA-N
XLogP3.06
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfonyl-4-methylcyclohexane-1-carbonitrile?
The IUPAC name of 2-cyclohexylsulfonyl-4-methylcyclohexane-1-carbonitrile (CID 64691026) is 2-cyclohexylsulfonyl-4-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-cyclohexylsulfonyl-4-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-cyclohexylsulfonyl-4-methylcyclohexane-1-carbonitrile is CC1CCC(C#N)C(S(=O)(=O)C2CCCCC2)C1.
What is the InChIKey of 2-cyclohexylsulfonyl-4-methylcyclohexane-1-carbonitrile?
The InChIKey is SVFCGMZFSVXVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-11-7-8-12(10-15)14(9-11)18(16,17)13-5-3-2-4-6-13/h11-14H,2-9H2,1H3.
What are the key properties of 2-cyclohexylsulfonyl-4-methylcyclohexane-1-carbonitrile?
2-cyclohexylsulfonyl-4-methylcyclohexane-1-carbonitrile has a molecular weight of 269.41 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfonyl-4-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 64691026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).