1-(3-methylsulfonylcyclohexyl)cyclopentane-1-carbonitrile

C13H21NO2S — CID 114277352

IUPAC1-(3-methylsulfonylcyclohexyl)cyclopentane-1-carbonitrile
SMILESCS(=O)(=O)C1CCCC(C2(C#N)CCCC2)C1
InChIInChI=1S/C13H21NO2S/c1-17(15,16)12-6-4-5-11(9-12)13(10-14)7-2-3-8-13/h11-12H,2-9H2,1H3
InChIKeyPFKXBADKJGGMBQ-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.67
Rot. Bonds2

About 1-(3-methylsulfonylcyclohexyl)cyclopentane-1-carbonitrile

1-(3-methylsulfonylcyclohexyl)cyclopentane-1-carbonitrile (PubChem CID 114277352) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 1-(3-methylsulfonylcyclohexyl)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-methylsulfonylcyclohexyl)cyclopentane-1-carbonitrile
PubChem CID114277352
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name1-(3-methylsulfonylcyclohexyl)cyclopentane-1-carbonitrile
SMILESCS(=O)(=O)C1CCCC(C2(C#N)CCCC2)C1
InChIInChI=1S/C13H21NO2S/c1-17(15,16)12-6-4-5-11(9-12)13(10-14)7-2-3-8-13/h11-12H,2-9H2,1H3
InChIKeyPFKXBADKJGGMBQ-UHFFFAOYSA-N
XLogP2.67
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 ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopentylcyclopentane-1-carbonitrile
CID 130513545
3-(3-methylsulfonylcyclohexyl)-1,1-dioxothiolane-3-carboxylic acid
CID 115337859
4-(3-methylsulfonylcyclohexyl)-1-azabicyclo[3.2.1]octan-4-ol
CID 105365693
[(1S,3S)-3-methylsulfonylcyclohexyl]methyl thiocyanate
CID 137495369
trans-(1S,3S)-3-methylsulfonylcyclohexan-1-ol
CID 96581730
trans-(1S,3S)-3-methylsulfonylcyclopentane-1-carbonitrile
CID 99997434
cis-(1R,3S)-1-isothiocyanato-3-methylsulfonylcyclohexane
CID 87482692
cyclooctyl-(3-methylsulfonylcyclohexyl)methanol
CID 80604080
N-methyl-1-(1-methylcyclohexyl)-1-(3-methylsulfonylcyclohexyl)methanamine
CID 106830383
3-ethyl-1-(3-methylcyclohexyl)cyclohexane-1-carbonitrile
CID 114277439
(2,2-dimethylcyclohexyl)-(3-methylsulfonylcyclohexyl)methanol
CID 107192685
cis-(1S,3R)-1-(hydroxymethyl)-3-methylsulfonylcyclopentane-1-carbonitrile
CID 99997356

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylcyclohexyl)cyclopentane-1-carbonitrile?
The IUPAC name of 1-(3-methylsulfonylcyclohexyl)cyclopentane-1-carbonitrile (CID 114277352) is 1-(3-methylsulfonylcyclohexyl)cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-(3-methylsulfonylcyclohexyl)cyclopentane-1-carbonitrile?
The canonical SMILES for 1-(3-methylsulfonylcyclohexyl)cyclopentane-1-carbonitrile is CS(=O)(=O)C1CCCC(C2(C#N)CCCC2)C1.
What is the InChIKey of 1-(3-methylsulfonylcyclohexyl)cyclopentane-1-carbonitrile?
The InChIKey is PFKXBADKJGGMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-17(15,16)12-6-4-5-11(9-12)13(10-14)7-2-3-8-13/h11-12H,2-9H2,1H3.
What are the key properties of 1-(3-methylsulfonylcyclohexyl)cyclopentane-1-carbonitrile?
1-(3-methylsulfonylcyclohexyl)cyclopentane-1-carbonitrile has a molecular weight of 255.38 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylcyclohexyl)cyclopentane-1-carbonitrile is sourced from PubChem (CID 114277352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).