1-(3-methylsulfonylpropyl)cyclohexane-1-carbonitrile

C11H19NO2S — CID 65378042

IUPAC1-(3-methylsulfonylpropyl)cyclohexane-1-carbonitrile
SMILESCS(=O)(=O)CCCC1(C#N)CCCCC1
InChIInChI=1S/C11H19NO2S/c1-15(13,14)9-5-8-11(10-12)6-3-2-4-7-11/h2-9H2,1H3
InChIKeyWEURVIXNOWHAOK-UHFFFAOYSA-N
MW229.34 g/mol
LogP2.29
Rot. Bonds4

About 1-(3-methylsulfonylpropyl)cyclohexane-1-carbonitrile

1-(3-methylsulfonylpropyl)cyclohexane-1-carbonitrile (PubChem CID 65378042) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is 1-(3-methylsulfonylpropyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-methylsulfonylpropyl)cyclohexane-1-carbonitrile
PubChem CID65378042
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC Name1-(3-methylsulfonylpropyl)cyclohexane-1-carbonitrile
SMILESCS(=O)(=O)CCCC1(C#N)CCCCC1
InChIInChI=1S/C11H19NO2S/c1-15(13,14)9-5-8-11(10-12)6-3-2-4-7-11/h2-9H2,1H3
InChIKeyWEURVIXNOWHAOK-UHFFFAOYSA-N
XLogP2.29
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylpropyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(3-methylsulfonylpropyl)cyclohexane-1-carbonitrile (CID 65378042) is 1-(3-methylsulfonylpropyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(3-methylsulfonylpropyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(3-methylsulfonylpropyl)cyclohexane-1-carbonitrile is CS(=O)(=O)CCCC1(C#N)CCCCC1.
What is the InChIKey of 1-(3-methylsulfonylpropyl)cyclohexane-1-carbonitrile?
The InChIKey is WEURVIXNOWHAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S/c1-15(13,14)9-5-8-11(10-12)6-3-2-4-7-11/h2-9H2,1H3.
What are the key properties of 1-(3-methylsulfonylpropyl)cyclohexane-1-carbonitrile?
1-(3-methylsulfonylpropyl)cyclohexane-1-carbonitrile has a molecular weight of 229.34 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylpropyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 65378042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).