2-[1-[(2-methylphenyl)sulfonylmethyl]cyclopropyl]acetonitrile

C13H15NO2S — CID 65493456

IUPAC2-[1-[(2-methylphenyl)sulfonylmethyl]cyclopropyl]acetonitrile
SMILESCc1ccccc1S(=O)(=O)CC1(CC#N)CC1
InChIInChI=1S/C13H15NO2S/c1-11-4-2-3-5-12(11)17(15,16)10-13(6-7-13)8-9-14/h2-5H,6-8,10H2,1H3
InChIKeyTXFGWZUNTDONMZ-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.46
Rot. Bonds4

About 2-[1-[(2-methylphenyl)sulfonylmethyl]cyclopropyl]acetonitrile

2-[1-[(2-methylphenyl)sulfonylmethyl]cyclopropyl]acetonitrile (PubChem CID 65493456) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-[1-[(2-methylphenyl)sulfonylmethyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(2-methylphenyl)sulfonylmethyl]cyclopropyl]acetonitrile
PubChem CID65493456
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name2-[1-[(2-methylphenyl)sulfonylmethyl]cyclopropyl]acetonitrile
SMILESCc1ccccc1S(=O)(=O)CC1(CC#N)CC1
InChIInChI=1S/C13H15NO2S/c1-11-4-2-3-5-12(11)17(15,16)10-13(6-7-13)8-9-14/h2-5H,6-8,10H2,1H3
InChIKeyTXFGWZUNTDONMZ-UHFFFAOYSA-N
XLogP2.46
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[1-[(2-methylphenyl)sulfonylmethyl]cyclopropyl]acetonitrile 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-[(2-bromophenyl)sulfonylmethyl]cyclopropyl]acetonitrile
CID 65492218
2-[1-[(2-methoxyphenyl)sulfonylmethyl]cyclopropyl]acetonitrile
CID 65494084
2-(2-methylphenyl)sulfonylacetonitrile
CID 21255004
2-[1-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]cyclopropyl]acetonitrile
CID 106585514
4-(bromomethyl)-4-[(2-methylphenyl)sulfonylmethyl]oxane
CID 65004768
2-[1-[(4-methoxyphenyl)sulfonylmethyl]cyclopropyl]acetonitrile
CID 65494904
2-[1-[(4-amino-2-chlorophenyl)sulfonylmethyl]cyclopropyl]acetonitrile
CID 81181811
2-[1-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclopropyl]acetonitrile
CID 106585523
2-methyl-3-(2-methylphenyl)sulfonylpropanenitrile
CID 64692244
2-[1-[[methyl-[(2-methylphenyl)methyl]amino]methyl]cyclopropyl]acetonitrile
CID 65495276
acetonitrile;2-methylbenzenesulfonic acid;hydrate
CID 174793165
2-methylbenzenesulfonic acid;oxalonitrile;sulfane
CID 174812849

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methylphenyl)sulfonylmethyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(2-methylphenyl)sulfonylmethyl]cyclopropyl]acetonitrile (CID 65493456) is 2-[1-[(2-methylphenyl)sulfonylmethyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(2-methylphenyl)sulfonylmethyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(2-methylphenyl)sulfonylmethyl]cyclopropyl]acetonitrile is Cc1ccccc1S(=O)(=O)CC1(CC#N)CC1.
What is the InChIKey of 2-[1-[(2-methylphenyl)sulfonylmethyl]cyclopropyl]acetonitrile?
The InChIKey is TXFGWZUNTDONMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-11-4-2-3-5-12(11)17(15,16)10-13(6-7-13)8-9-14/h2-5H,6-8,10H2,1H3.
What are the key properties of 2-[1-[(2-methylphenyl)sulfonylmethyl]cyclopropyl]acetonitrile?
2-[1-[(2-methylphenyl)sulfonylmethyl]cyclopropyl]acetonitrile has a molecular weight of 249.33 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methylphenyl)sulfonylmethyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65493456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).