2-(butan-2-ylsulfonylmethyl)benzonitrile

C12H15NO2S — CID 64691415

IUPAC2-(butan-2-ylsulfonylmethyl)benzonitrile
SMILESCCC(C)S(=O)(=O)Cc1ccccc1C#N
InChIInChI=1S/C12H15NO2S/c1-3-10(2)16(14,15)9-12-7-5-4-6-11(12)8-13/h4-7,10H,3,9H2,1-2H3
InChIKeyKCYSZJUSLLTHBH-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.27
Rot. Bonds4

About 2-(butan-2-ylsulfonylmethyl)benzonitrile

2-(butan-2-ylsulfonylmethyl)benzonitrile (PubChem CID 64691415) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 2-(butan-2-ylsulfonylmethyl)benzonitrile.

Molecular Properties

Compound Name2-(butan-2-ylsulfonylmethyl)benzonitrile
PubChem CID64691415
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name2-(butan-2-ylsulfonylmethyl)benzonitrile
SMILESCCC(C)S(=O)(=O)Cc1ccccc1C#N
InChIInChI=1S/C12H15NO2S/c1-3-10(2)16(14,15)9-12-7-5-4-6-11(12)8-13/h4-7,10H,3,9H2,1-2H3
InChIKeyKCYSZJUSLLTHBH-UHFFFAOYSA-N
XLogP2.27
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-butan-2-ylsulfonylethoxy)benzonitrile
CID 64691004
3-[(2-cyanophenyl)methylsulfonyl]-2-methylpropanoic acid
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4-(butan-2-ylsulfonylmethyl)-3-fluorobenzonitrile
CID 64691816
2-(2,2,2-trifluoroethylsulfonylmethyl)benzonitrile
CID 167686431
N-butan-2-yl-2-cyano-N-methylbenzenesulfonamide
CID 43273076
1-(2-cyanophenyl)-N-ethyl-N-propylmethanesulfonamide
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2-(2-aminobutylsulfinylmethyl)benzonitrile
CID 81189156
2-[(3-propan-2-ylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile
CID 115752985
2-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 103834550
2-(2-cyanoethylsulfonylmethyl)benzonitrile
CID 82181556
1-(2-cyanophenyl)-N-[2-[cyclopropyl(methyl)amino]propyl]methanesulfonamide
CID 103830180
3-[(2-cyanophenyl)methylsulfonyl-propan-2-ylamino]propanoic acid
CID 60830012

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylsulfonylmethyl)benzonitrile?
The IUPAC name of 2-(butan-2-ylsulfonylmethyl)benzonitrile (CID 64691415) is 2-(butan-2-ylsulfonylmethyl)benzonitrile.
What is the SMILES notation for 2-(butan-2-ylsulfonylmethyl)benzonitrile?
The canonical SMILES for 2-(butan-2-ylsulfonylmethyl)benzonitrile is CCC(C)S(=O)(=O)Cc1ccccc1C#N.
What is the InChIKey of 2-(butan-2-ylsulfonylmethyl)benzonitrile?
The InChIKey is KCYSZJUSLLTHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-3-10(2)16(14,15)9-12-7-5-4-6-11(12)8-13/h4-7,10H,3,9H2,1-2H3.
What are the key properties of 2-(butan-2-ylsulfonylmethyl)benzonitrile?
2-(butan-2-ylsulfonylmethyl)benzonitrile has a molecular weight of 237.32 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylsulfonylmethyl)benzonitrile is sourced from PubChem (CID 64691415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).