2-(4-chlorobutan-2-ylsulfonyl)-3-methylbenzonitrile

C12H14ClNO2S — CID 107111237

IUPAC2-(4-chlorobutan-2-ylsulfonyl)-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1S(=O)(=O)C(C)CCCl
InChIInChI=1S/C12H14ClNO2S/c1-9-4-3-5-11(8-14)12(9)17(15,16)10(2)6-7-13/h3-5,10H,6-7H2,1-2H3
InChIKeyCCFRVZBSANFQQH-UHFFFAOYSA-N
MW271.77 g/mol
LogP2.66
Rot. Bonds4

About 2-(4-chlorobutan-2-ylsulfonyl)-3-methylbenzonitrile

2-(4-chlorobutan-2-ylsulfonyl)-3-methylbenzonitrile (PubChem CID 107111237) has the molecular formula C12H14ClNO2S and a molecular weight of 271.77 g/mol. Its IUPAC name is 2-(4-chlorobutan-2-ylsulfonyl)-3-methylbenzonitrile.

Molecular Properties

Compound Name2-(4-chlorobutan-2-ylsulfonyl)-3-methylbenzonitrile
PubChem CID107111237
Molecular FormulaC12H14ClNO2S
Molecular Weight271.77 g/mol
Exact Mass271.04
IUPAC Name2-(4-chlorobutan-2-ylsulfonyl)-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1S(=O)(=O)C(C)CCCl
InChIInChI=1S/C12H14ClNO2S/c1-9-4-3-5-11(8-14)12(9)17(15,16)10(2)6-7-13/h3-5,10H,6-7H2,1-2H3
InChIKeyCCFRVZBSANFQQH-UHFFFAOYSA-N
XLogP2.66
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-chlorobutan-2-ylsulfonyl)-3-methylbenzonitrile 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-(3-chloropropyl)-3-methylbenzonitrile
CID 118847834
1-(4-chlorobutan-2-ylsulfonyl)-2-(difluoromethylsulfonyl)benzene
CID 66137230
2-(4-chlorobutan-2-ylsulfanyl)benzonitrile
CID 66135848
N-[2-(1-aminoethyl)-6-cyanophenyl]-N-methylmethanesulfonamide
CID 134455308
3-ethyl-2-methylsulfonylbenzonitrile
CID 134579165
2-methylbenzonitrile
CID 162098401
2-cyano-6-hydroxybenzenesulfonyl chloride
CID 55280805
2-(2-amino-3-methylphenyl)sulfonylpropanenitrile
CID 81189066
azane;2-methylbenzonitrile
CID 158673628
6-cyano-2-ethyl-3-methylbenzenesulfonyl chloride
CID 131392401
N-(1-cyanoethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 61123240
3-methyl-2-(4-methylsulfonylphenyl)benzonitrile
CID 172915356

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutan-2-ylsulfonyl)-3-methylbenzonitrile?
The IUPAC name of 2-(4-chlorobutan-2-ylsulfonyl)-3-methylbenzonitrile (CID 107111237) is 2-(4-chlorobutan-2-ylsulfonyl)-3-methylbenzonitrile.
What is the SMILES notation for 2-(4-chlorobutan-2-ylsulfonyl)-3-methylbenzonitrile?
The canonical SMILES for 2-(4-chlorobutan-2-ylsulfonyl)-3-methylbenzonitrile is Cc1cccc(C#N)c1S(=O)(=O)C(C)CCCl.
What is the InChIKey of 2-(4-chlorobutan-2-ylsulfonyl)-3-methylbenzonitrile?
The InChIKey is CCFRVZBSANFQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2S/c1-9-4-3-5-11(8-14)12(9)17(15,16)10(2)6-7-13/h3-5,10H,6-7H2,1-2H3.
What are the key properties of 2-(4-chlorobutan-2-ylsulfonyl)-3-methylbenzonitrile?
2-(4-chlorobutan-2-ylsulfonyl)-3-methylbenzonitrile has a molecular weight of 271.77 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutan-2-ylsulfonyl)-3-methylbenzonitrile is sourced from PubChem (CID 107111237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).