2-(4-methylsulfonylphenyl)sulfinylcyclopentane-1-carbonitrile

C13H15NO3S2 — CID 64697763

IUPAC2-(4-methylsulfonylphenyl)sulfinylcyclopentane-1-carbonitrile
SMILESCS(=O)(=O)c1ccc(S(=O)C2CCCC2C#N)cc1
InChIInChI=1S/C13H15NO3S2/c1-19(16,17)12-7-5-11(6-8-12)18(15)13-4-2-3-10(13)9-14/h5-8,10,13H,2-4H2,1H3
InChIKeyKOPJBFIMVKJRGI-UHFFFAOYSA-N
MW297.40 g/mol
LogP1.89
Rot. Bonds3

About 2-(4-methylsulfonylphenyl)sulfinylcyclopentane-1-carbonitrile

2-(4-methylsulfonylphenyl)sulfinylcyclopentane-1-carbonitrile (PubChem CID 64697763) has the molecular formula C13H15NO3S2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)sulfinylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)sulfinylcyclopentane-1-carbonitrile
PubChem CID64697763
Molecular FormulaC13H15NO3S2
Molecular Weight297.40 g/mol
Exact Mass297.05
IUPAC Name2-(4-methylsulfonylphenyl)sulfinylcyclopentane-1-carbonitrile
SMILESCS(=O)(=O)c1ccc(S(=O)C2CCCC2C#N)cc1
InChIInChI=1S/C13H15NO3S2/c1-19(16,17)12-7-5-11(6-8-12)18(15)13-4-2-3-10(13)9-14/h5-8,10,13H,2-4H2,1H3
InChIKeyKOPJBFIMVKJRGI-UHFFFAOYSA-N
XLogP1.89
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)sulfinylcyclopentane-1-carbonitrile?
The IUPAC name of 2-(4-methylsulfonylphenyl)sulfinylcyclopentane-1-carbonitrile (CID 64697763) is 2-(4-methylsulfonylphenyl)sulfinylcyclopentane-1-carbonitrile.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)sulfinylcyclopentane-1-carbonitrile?
The canonical SMILES for 2-(4-methylsulfonylphenyl)sulfinylcyclopentane-1-carbonitrile is CS(=O)(=O)c1ccc(S(=O)C2CCCC2C#N)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)sulfinylcyclopentane-1-carbonitrile?
The InChIKey is KOPJBFIMVKJRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S2/c1-19(16,17)12-7-5-11(6-8-12)18(15)13-4-2-3-10(13)9-14/h5-8,10,13H,2-4H2,1H3.
What are the key properties of 2-(4-methylsulfonylphenyl)sulfinylcyclopentane-1-carbonitrile?
2-(4-methylsulfonylphenyl)sulfinylcyclopentane-1-carbonitrile has a molecular weight of 297.40 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)sulfinylcyclopentane-1-carbonitrile is sourced from PubChem (CID 64697763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).