4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzonitrile

C19H17NO2S — CID 10448879

IUPAC4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzonitrile
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(C#N)cc3)CCC2)cc1
InChIInChI=1S/C19H17NO2S/c1-23(21,22)17-11-9-16(10-12-17)19-4-2-3-18(19)15-7-5-14(13-20)6-8-15/h5-12H,2-4H2,1H3
InChIKeyUXPUEXMOMFRVBV-UHFFFAOYSA-N
MW323.42 g/mol
LogP4.06
Rot. Bonds3

About 4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzonitrile

4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzonitrile (PubChem CID 10448879) has the molecular formula C19H17NO2S and a molecular weight of 323.42 g/mol. Its IUPAC name is 4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzonitrile
PubChem CID10448879
Molecular FormulaC19H17NO2S
Molecular Weight323.42 g/mol
Exact Mass323.10
IUPAC Name4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzonitrile
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(C#N)cc3)CCC2)cc1
InChIInChI=1S/C19H17NO2S/c1-23(21,22)17-11-9-16(10-12-17)19-4-2-3-18(19)15-7-5-14(13-20)6-8-15/h5-12H,2-4H2,1H3
InChIKeyUXPUEXMOMFRVBV-UHFFFAOYSA-N
XLogP4.06
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzonitrile?
The IUPAC name of 4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzonitrile (CID 10448879) is 4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzonitrile.
What is the SMILES notation for 4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzonitrile?
The canonical SMILES for 4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzonitrile is CS(=O)(=O)c1ccc(C2=C(c3ccc(C#N)cc3)CCC2)cc1.
What is the InChIKey of 4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzonitrile?
The InChIKey is UXPUEXMOMFRVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2S/c1-23(21,22)17-11-9-16(10-12-17)19-4-2-3-18(19)15-7-5-14(13-20)6-8-15/h5-12H,2-4H2,1H3.
What are the key properties of 4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzonitrile?
4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzonitrile has a molecular weight of 323.42 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzonitrile is sourced from PubChem (CID 10448879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).