2-(1-methylsulfonylpiperidin-4-ylidene)acetonitrile

C8H12N2O2S — CID 130490687

IUPAC2-(1-methylsulfonylpiperidin-4-ylidene)acetonitrile
SMILESCS(=O)(=O)N1CCC(=CC#N)CC1
InChIInChI=1S/C8H12N2O2S/c1-13(11,12)10-6-3-8(2-5-9)4-7-10/h2H,3-4,6-7H2,1H3
InChIKeyIYQNCHRAXQPOPG-UHFFFAOYSA-N
MW200.26 g/mol
LogP0.49
Rot. Bonds1

About 2-(1-methylsulfonylpiperidin-4-ylidene)acetonitrile

2-(1-methylsulfonylpiperidin-4-ylidene)acetonitrile (PubChem CID 130490687) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 2-(1-methylsulfonylpiperidin-4-ylidene)acetonitrile.

Molecular Properties

Compound Name2-(1-methylsulfonylpiperidin-4-ylidene)acetonitrile
PubChem CID130490687
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name2-(1-methylsulfonylpiperidin-4-ylidene)acetonitrile
SMILESCS(=O)(=O)N1CCC(=CC#N)CC1
InChIInChI=1S/C8H12N2O2S/c1-13(11,12)10-6-3-8(2-5-9)4-7-10/h2H,3-4,6-7H2,1H3
InChIKeyIYQNCHRAXQPOPG-UHFFFAOYSA-N
XLogP0.49
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.49
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-(1-methylsulfonylpiperidin-4-ylidene)acetonitrile?
The IUPAC name of 2-(1-methylsulfonylpiperidin-4-ylidene)acetonitrile (CID 130490687) is 2-(1-methylsulfonylpiperidin-4-ylidene)acetonitrile.
What is the SMILES notation for 2-(1-methylsulfonylpiperidin-4-ylidene)acetonitrile?
The canonical SMILES for 2-(1-methylsulfonylpiperidin-4-ylidene)acetonitrile is CS(=O)(=O)N1CCC(=CC#N)CC1.
What is the InChIKey of 2-(1-methylsulfonylpiperidin-4-ylidene)acetonitrile?
The InChIKey is IYQNCHRAXQPOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-13(11,12)10-6-3-8(2-5-9)4-7-10/h2H,3-4,6-7H2,1H3.
What are the key properties of 2-(1-methylsulfonylpiperidin-4-ylidene)acetonitrile?
2-(1-methylsulfonylpiperidin-4-ylidene)acetonitrile has a molecular weight of 200.26 g/mol, XLogP of 0.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylsulfonylpiperidin-4-ylidene)acetonitrile is sourced from PubChem (CID 130490687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).