(2S)-2-cyclopropyl-2-methylsulfonylacetonitrile

C6H9NO2S — CID 125471864

IUPAC(2S)-2-cyclopropyl-2-methylsulfonylacetonitrile
SMILESCS(=O)(=O)[C@H](C#N)C1CC1
InChIInChI=1S/C6H9NO2S/c1-10(8,9)6(4-7)5-2-3-5/h5-6H,2-3H2,1H3/t6-/m1/s1
InChIKeyDVNROUVTWPBSMJ-ZCFIWIBFSA-N
MW159.21 g/mol
LogP0.33
Rot. Bonds2

About (2S)-2-cyclopropyl-2-methylsulfonylacetonitrile

(2S)-2-cyclopropyl-2-methylsulfonylacetonitrile (PubChem CID 125471864) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is (2S)-2-cyclopropyl-2-methylsulfonylacetonitrile.

Molecular Properties

Compound Name(2S)-2-cyclopropyl-2-methylsulfonylacetonitrile
PubChem CID125471864
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Name(2S)-2-cyclopropyl-2-methylsulfonylacetonitrile
SMILESCS(=O)(=O)[C@H](C#N)C1CC1
InChIInChI=1S/C6H9NO2S/c1-10(8,9)6(4-7)5-2-3-5/h5-6H,2-3H2,1H3/t6-/m1/s1
InChIKeyDVNROUVTWPBSMJ-ZCFIWIBFSA-N
XLogP0.33
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S)-2-cyclopropyl-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

Related Compounds

2-cyclopropyl-2-methylsulfonylacetonitrile
CID 118553327
2-methylsulfonylpropanedinitrile;hydrochloride
CID 22618364
ethyl 3-[cyano(methylsulfonyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 102893818
2-iodo-2-methylsulfonylacetonitrile
CID 102550581
(2R)-2-bromo-2-methylsulfonylacetonitrile
CID 99110560
2-cycloheptyl-2-(2,5-dimethylphenyl)sulfonylacetonitrile
CID 82933425
tert-butyl 2-[cyano(methylsulfonyl)methyl]-4-methylpiperidine-1-carboxylate
CID 116685366
2-cyclohexyl-2-(4-fluorophenyl)sulfonylacetonitrile
CID 82933978
2-cyclopentyl-2-methylsulfonylacetaldehyde
CID 102568308
2,2-dicyclopropylethyl methanesulfonate
CID 23224634
2-cyclopropyl-2-(methylamino)acetonitrile
CID 61309780
2-cyclopropylpropyl methanesulfonate
CID 175959221

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclopropyl-2-methylsulfonylacetonitrile?
The IUPAC name of (2S)-2-cyclopropyl-2-methylsulfonylacetonitrile (CID 125471864) is (2S)-2-cyclopropyl-2-methylsulfonylacetonitrile.
What is the SMILES notation for (2S)-2-cyclopropyl-2-methylsulfonylacetonitrile?
The canonical SMILES for (2S)-2-cyclopropyl-2-methylsulfonylacetonitrile is CS(=O)(=O)[C@H](C#N)C1CC1.
What is the InChIKey of (2S)-2-cyclopropyl-2-methylsulfonylacetonitrile?
The InChIKey is DVNROUVTWPBSMJ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C6H9NO2S/c1-10(8,9)6(4-7)5-2-3-5/h5-6H,2-3H2,1H3/t6-/m1/s1.
What are the key properties of (2S)-2-cyclopropyl-2-methylsulfonylacetonitrile?
(2S)-2-cyclopropyl-2-methylsulfonylacetonitrile has a molecular weight of 159.21 g/mol, XLogP of 0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclopropyl-2-methylsulfonylacetonitrile is sourced from PubChem (CID 125471864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).