2-(2-cyanoethylsulfonylmethyl)benzonitrile

C11H10N2O2S — CID 82181556

IUPAC2-(2-cyanoethylsulfonylmethyl)benzonitrile
SMILESN#CCCS(=O)(=O)Cc1ccccc1C#N
InChIInChI=1S/C11H10N2O2S/c12-6-3-7-16(14,15)9-11-5-2-1-4-10(11)8-13/h1-2,4-5H,3,7,9H2
InChIKeyQENQVUJHZWXUCR-UHFFFAOYSA-N
MW234.28 g/mol
LogP1.39
Rot. Bonds4

About 2-(2-cyanoethylsulfonylmethyl)benzonitrile

2-(2-cyanoethylsulfonylmethyl)benzonitrile (PubChem CID 82181556) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 2-(2-cyanoethylsulfonylmethyl)benzonitrile.

Molecular Properties

Compound Name2-(2-cyanoethylsulfonylmethyl)benzonitrile
PubChem CID82181556
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name2-(2-cyanoethylsulfonylmethyl)benzonitrile
SMILESN#CCCS(=O)(=O)Cc1ccccc1C#N
InChIInChI=1S/C11H10N2O2S/c12-6-3-7-16(14,15)9-11-5-2-1-4-10(11)8-13/h1-2,4-5H,3,7,9H2
InChIKeyQENQVUJHZWXUCR-UHFFFAOYSA-N
XLogP1.39
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2-cyanoethylsulfonylmethyl)benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-(2,2,2-trifluoroethylsulfonylmethyl)benzonitrile
CID 167686431
2-[(4-chlorophenyl)methylsulfonylmethyl]benzonitrile
CID 94804869
3-[(2-cyanophenyl)methylsulfonyl]-2-methylpropanoic acid
CID 64915535
N-(2-cyanoethyl)-1-(2-cyanophenyl)-N-(2-methoxyethyl)methanesulfonamide
CID 63286913
tert-butyl 2-[(2-cyanophenyl)methylsulfonyl]acetate
CID 116688160
2-(piperidin-4-ylsulfonylmethyl)benzonitrile
CID 82181326
2-[(4-aminophenyl)sulfonylmethyl]benzonitrile
CID 61367448
2-(butan-2-ylsulfonylmethyl)benzonitrile
CID 64691415
2-[(2-oxo-2-thiophen-2-ylethyl)sulfonylmethyl]benzonitrile
CID 82178434
2-[(2-cyanophenyl)methyl]benzonitrile
CID 19390291
2-[(2-cyanophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide
CID 39159153
N-butyl-2-[(2-cyanophenyl)methylsulfonyl]acetamide
CID 82177601

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanoethylsulfonylmethyl)benzonitrile?
The IUPAC name of 2-(2-cyanoethylsulfonylmethyl)benzonitrile (CID 82181556) is 2-(2-cyanoethylsulfonylmethyl)benzonitrile.
What is the SMILES notation for 2-(2-cyanoethylsulfonylmethyl)benzonitrile?
The canonical SMILES for 2-(2-cyanoethylsulfonylmethyl)benzonitrile is N#CCCS(=O)(=O)Cc1ccccc1C#N.
What is the InChIKey of 2-(2-cyanoethylsulfonylmethyl)benzonitrile?
The InChIKey is QENQVUJHZWXUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c12-6-3-7-16(14,15)9-11-5-2-1-4-10(11)8-13/h1-2,4-5H,3,7,9H2.
What are the key properties of 2-(2-cyanoethylsulfonylmethyl)benzonitrile?
2-(2-cyanoethylsulfonylmethyl)benzonitrile has a molecular weight of 234.28 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanoethylsulfonylmethyl)benzonitrile is sourced from PubChem (CID 82181556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).