2-chloro-2-methylsulfonylbutanenitrile

C5H8ClNO2S — CID 102550583

IUPAC2-chloro-2-methylsulfonylbutanenitrile
SMILESCCC(Cl)(C#N)S(C)(=O)=O
InChIInChI=1S/C5H8ClNO2S/c1-3-5(6,4-7)10(2,8)9/h3H2,1-2H3
InChIKeyDGMUQIPLVQOQGF-UHFFFAOYSA-N
MW181.64 g/mol
LogP0.90
Rot. Bonds2

About 2-chloro-2-methylsulfonylbutanenitrile

2-chloro-2-methylsulfonylbutanenitrile (PubChem CID 102550583) has the molecular formula C5H8ClNO2S and a molecular weight of 181.64 g/mol. Its IUPAC name is 2-chloro-2-methylsulfonylbutanenitrile.

Molecular Properties

Compound Name2-chloro-2-methylsulfonylbutanenitrile
PubChem CID102550583
Molecular FormulaC5H8ClNO2S
Molecular Weight181.64 g/mol
Exact Mass181.00
IUPAC Name2-chloro-2-methylsulfonylbutanenitrile
SMILESCCC(Cl)(C#N)S(C)(=O)=O
InChIInChI=1S/C5H8ClNO2S/c1-3-5(6,4-7)10(2,8)9/h3H2,1-2H3
InChIKeyDGMUQIPLVQOQGF-UHFFFAOYSA-N
XLogP0.90
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.64
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-2-methylsulfonylbutanenitrile 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-(1,1-dichloropropylsulfonyl)acetonitrile
CID 141474593
2-cyano-2-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide
CID 114291661
2-chloro-2-(trichloromethyl)butanenitrile
CID 139961947
2-cyanobutane-2-sulfonic acid
CID 154239244
ethane;2-ethyl-2-methylbutanenitrile
CID 162762947
2-methyl-2-methylsulfonylbutane
CID 20813325
acetonitrile;1-ethylsulfonylethane
CID 158338907
2,3-dimethyl-2-methylsulfonylbutanenitrile
CID 89095113
2-ethylsulfonylpenta-2,4-dienenitrile
CID 57251396
2,2-dichloropropanenitrile
CID 5058831
3-cyanopentan-3-ylphosphanium
CID 173400189
4-ethylsulfonyl-2,2-dimethylbutanenitrile
CID 65263436

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-methylsulfonylbutanenitrile?
The IUPAC name of 2-chloro-2-methylsulfonylbutanenitrile (CID 102550583) is 2-chloro-2-methylsulfonylbutanenitrile.
What is the SMILES notation for 2-chloro-2-methylsulfonylbutanenitrile?
The canonical SMILES for 2-chloro-2-methylsulfonylbutanenitrile is CCC(Cl)(C#N)S(C)(=O)=O.
What is the InChIKey of 2-chloro-2-methylsulfonylbutanenitrile?
The InChIKey is DGMUQIPLVQOQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClNO2S/c1-3-5(6,4-7)10(2,8)9/h3H2,1-2H3.
What are the key properties of 2-chloro-2-methylsulfonylbutanenitrile?
2-chloro-2-methylsulfonylbutanenitrile has a molecular weight of 181.64 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-methylsulfonylbutanenitrile is sourced from PubChem (CID 102550583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).