1-methylsulfonylcycloheptane-1-carbonitrile

C9H15NO2S — CID 62474178

IUPAC1-methylsulfonylcycloheptane-1-carbonitrile
SMILESCS(=O)(=O)C1(C#N)CCCCCC1
InChIInChI=1S/C9H15NO2S/c1-13(11,12)9(8-10)6-4-2-3-5-7-9/h2-7H2,1H3
InChIKeyXRVXYBSCMQSZCD-UHFFFAOYSA-N
MW201.29 g/mol
LogP1.65
Rot. Bonds1

About 1-methylsulfonylcycloheptane-1-carbonitrile

1-methylsulfonylcycloheptane-1-carbonitrile (PubChem CID 62474178) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is 1-methylsulfonylcycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-methylsulfonylcycloheptane-1-carbonitrile
PubChem CID62474178
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Name1-methylsulfonylcycloheptane-1-carbonitrile
SMILESCS(=O)(=O)C1(C#N)CCCCCC1
InChIInChI=1S/C9H15NO2S/c1-13(11,12)9(8-10)6-4-2-3-5-7-9/h2-7H2,1H3
InChIKeyXRVXYBSCMQSZCD-UHFFFAOYSA-N
XLogP1.65
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonylcycloheptane-1-carbonitrile?
The IUPAC name of 1-methylsulfonylcycloheptane-1-carbonitrile (CID 62474178) is 1-methylsulfonylcycloheptane-1-carbonitrile.
What is the SMILES notation for 1-methylsulfonylcycloheptane-1-carbonitrile?
The canonical SMILES for 1-methylsulfonylcycloheptane-1-carbonitrile is CS(=O)(=O)C1(C#N)CCCCCC1.
What is the InChIKey of 1-methylsulfonylcycloheptane-1-carbonitrile?
The InChIKey is XRVXYBSCMQSZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-13(11,12)9(8-10)6-4-2-3-5-7-9/h2-7H2,1H3.
What are the key properties of 1-methylsulfonylcycloheptane-1-carbonitrile?
1-methylsulfonylcycloheptane-1-carbonitrile has a molecular weight of 201.29 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonylcycloheptane-1-carbonitrile is sourced from PubChem (CID 62474178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).