2-(2-methylsulfonylcyclopentylidene)acetonitrile

C8H11NO2S — CID 77058485

IUPAC2-(2-methylsulfonylcyclopentylidene)acetonitrile
SMILESCS(=O)(=O)C1CCCC1=CC#N
InChIInChI=1S/C8H11NO2S/c1-12(10,11)8-4-2-3-7(8)5-6-9/h5,8H,2-4H2,1H3
InChIKeyBAZRGMVDANPCSY-UHFFFAOYSA-N
MW185.25 g/mol
LogP1.03
Rot. Bonds1

About 2-(2-methylsulfonylcyclopentylidene)acetonitrile

2-(2-methylsulfonylcyclopentylidene)acetonitrile (PubChem CID 77058485) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is 2-(2-methylsulfonylcyclopentylidene)acetonitrile.

Molecular Properties

Compound Name2-(2-methylsulfonylcyclopentylidene)acetonitrile
PubChem CID77058485
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Name2-(2-methylsulfonylcyclopentylidene)acetonitrile
SMILESCS(=O)(=O)C1CCCC1=CC#N
InChIInChI=1S/C8H11NO2S/c1-12(10,11)8-4-2-3-7(8)5-6-9/h5,8H,2-4H2,1H3
InChIKeyBAZRGMVDANPCSY-UHFFFAOYSA-N
XLogP1.03
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfonylcyclopentylidene)acetonitrile?
The IUPAC name of 2-(2-methylsulfonylcyclopentylidene)acetonitrile (CID 77058485) is 2-(2-methylsulfonylcyclopentylidene)acetonitrile.
What is the SMILES notation for 2-(2-methylsulfonylcyclopentylidene)acetonitrile?
The canonical SMILES for 2-(2-methylsulfonylcyclopentylidene)acetonitrile is CS(=O)(=O)C1CCCC1=CC#N.
What is the InChIKey of 2-(2-methylsulfonylcyclopentylidene)acetonitrile?
The InChIKey is BAZRGMVDANPCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S/c1-12(10,11)8-4-2-3-7(8)5-6-9/h5,8H,2-4H2,1H3.
What are the key properties of 2-(2-methylsulfonylcyclopentylidene)acetonitrile?
2-(2-methylsulfonylcyclopentylidene)acetonitrile has a molecular weight of 185.25 g/mol, XLogP of 1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfonylcyclopentylidene)acetonitrile is sourced from PubChem (CID 77058485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).