2-(2-methylpropylsulfonyl)cycloheptane-1-carbonitrile

C12H21NO2S — CID 64690788

IUPAC2-(2-methylpropylsulfonyl)cycloheptane-1-carbonitrile
SMILESCC(C)CS(=O)(=O)C1CCCCCC1C#N
InChIInChI=1S/C12H21NO2S/c1-10(2)9-16(14,15)12-7-5-3-4-6-11(12)8-13/h10-12H,3-7,9H2,1-2H3
InChIKeyMDHZOOFELPHEGK-UHFFFAOYSA-N
MW243.37 g/mol
LogP2.53
Rot. Bonds3

About 2-(2-methylpropylsulfonyl)cycloheptane-1-carbonitrile

2-(2-methylpropylsulfonyl)cycloheptane-1-carbonitrile (PubChem CID 64690788) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is 2-(2-methylpropylsulfonyl)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-(2-methylpropylsulfonyl)cycloheptane-1-carbonitrile
PubChem CID64690788
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name2-(2-methylpropylsulfonyl)cycloheptane-1-carbonitrile
SMILESCC(C)CS(=O)(=O)C1CCCCCC1C#N
InChIInChI=1S/C12H21NO2S/c1-10(2)9-16(14,15)12-7-5-3-4-6-11(12)8-13/h10-12H,3-7,9H2,1-2H3
InChIKeyMDHZOOFELPHEGK-UHFFFAOYSA-N
XLogP2.53
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropylsulfonyl)cycloheptane-1-carbonitrile?
The IUPAC name of 2-(2-methylpropylsulfonyl)cycloheptane-1-carbonitrile (CID 64690788) is 2-(2-methylpropylsulfonyl)cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-(2-methylpropylsulfonyl)cycloheptane-1-carbonitrile?
The canonical SMILES for 2-(2-methylpropylsulfonyl)cycloheptane-1-carbonitrile is CC(C)CS(=O)(=O)C1CCCCCC1C#N.
What is the InChIKey of 2-(2-methylpropylsulfonyl)cycloheptane-1-carbonitrile?
The InChIKey is MDHZOOFELPHEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-10(2)9-16(14,15)12-7-5-3-4-6-11(12)8-13/h10-12H,3-7,9H2,1-2H3.
What are the key properties of 2-(2-methylpropylsulfonyl)cycloheptane-1-carbonitrile?
2-(2-methylpropylsulfonyl)cycloheptane-1-carbonitrile has a molecular weight of 243.37 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylsulfonyl)cycloheptane-1-carbonitrile is sourced from PubChem (CID 64690788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).