2-(2-bicyclo[2.2.1]heptanyl)-2-methylsulfonylacetonitrile

C10H15NO2S — CID 130494353

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-2-methylsulfonylacetonitrile
SMILESCS(=O)(=O)C(C#N)C1CC2CCC1C2
InChIInChI=1S/C10H15NO2S/c1-14(12,13)10(6-11)9-5-7-2-3-8(9)4-7/h7-10H,2-5H2,1H3
InChIKeyZLQABXJJHUZMJK-UHFFFAOYSA-N
MW213.30 g/mol
LogP1.36
Rot. Bonds2

About 2-(2-bicyclo[2.2.1]heptanyl)-2-methylsulfonylacetonitrile

2-(2-bicyclo[2.2.1]heptanyl)-2-methylsulfonylacetonitrile (PubChem CID 130494353) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-2-methylsulfonylacetonitrile.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-2-methylsulfonylacetonitrile
PubChem CID130494353
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-2-methylsulfonylacetonitrile
SMILESCS(=O)(=O)C(C#N)C1CC2CCC1C2
InChIInChI=1S/C10H15NO2S/c1-14(12,13)10(6-11)9-5-7-2-3-8(9)4-7/h7-10H,2-5H2,1H3
InChIKeyZLQABXJJHUZMJK-UHFFFAOYSA-N
XLogP1.36
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2-bicyclo[2.2.1]heptanyl)-2-methylsulfonylacetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-2-methylsulfonylacetonitrile?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-2-methylsulfonylacetonitrile (CID 130494353) is 2-(2-bicyclo[2.2.1]heptanyl)-2-methylsulfonylacetonitrile.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-2-methylsulfonylacetonitrile?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-2-methylsulfonylacetonitrile is CS(=O)(=O)C(C#N)C1CC2CCC1C2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-2-methylsulfonylacetonitrile?
The InChIKey is ZLQABXJJHUZMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S/c1-14(12,13)10(6-11)9-5-7-2-3-8(9)4-7/h7-10H,2-5H2,1H3.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-2-methylsulfonylacetonitrile?
2-(2-bicyclo[2.2.1]heptanyl)-2-methylsulfonylacetonitrile has a molecular weight of 213.30 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-2-methylsulfonylacetonitrile is sourced from PubChem (CID 130494353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).