2-cyclohexylsulfonylcyclohexane-1-carbonitrile

C13H21NO2S — CID 64690197

IUPAC2-cyclohexylsulfonylcyclohexane-1-carbonitrile
SMILESN#CC1CCCCC1S(=O)(=O)C1CCCCC1
InChIInChI=1S/C13H21NO2S/c14-10-11-6-4-5-9-13(11)17(15,16)12-7-2-1-3-8-12/h11-13H,1-9H2
InChIKeyGVNQTUCMOLKEPI-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.82
Rot. Bonds2

About 2-cyclohexylsulfonylcyclohexane-1-carbonitrile

2-cyclohexylsulfonylcyclohexane-1-carbonitrile (PubChem CID 64690197) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 2-cyclohexylsulfonylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-cyclohexylsulfonylcyclohexane-1-carbonitrile
PubChem CID64690197
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name2-cyclohexylsulfonylcyclohexane-1-carbonitrile
SMILESN#CC1CCCCC1S(=O)(=O)C1CCCCC1
InChIInChI=1S/C13H21NO2S/c14-10-11-6-4-5-9-13(11)17(15,16)12-7-2-1-3-8-12/h11-13H,1-9H2
InChIKeyGVNQTUCMOLKEPI-UHFFFAOYSA-N
XLogP2.82
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfonylcyclohexane-1-carbonitrile?
The IUPAC name of 2-cyclohexylsulfonylcyclohexane-1-carbonitrile (CID 64690197) is 2-cyclohexylsulfonylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-cyclohexylsulfonylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-cyclohexylsulfonylcyclohexane-1-carbonitrile is N#CC1CCCCC1S(=O)(=O)C1CCCCC1.
What is the InChIKey of 2-cyclohexylsulfonylcyclohexane-1-carbonitrile?
The InChIKey is GVNQTUCMOLKEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c14-10-11-6-4-5-9-13(11)17(15,16)12-7-2-1-3-8-12/h11-13H,1-9H2.
What are the key properties of 2-cyclohexylsulfonylcyclohexane-1-carbonitrile?
2-cyclohexylsulfonylcyclohexane-1-carbonitrile has a molecular weight of 255.38 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfonylcyclohexane-1-carbonitrile is sourced from PubChem (CID 64690197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).