3-methyl-4-(propan-2-ylsulfonylmethyl)benzonitrile

C12H15NO2S — CID 114486065

IUPAC3-methyl-4-(propan-2-ylsulfonylmethyl)benzonitrile
SMILESCc1cc(C#N)ccc1CS(=O)(=O)C(C)C
InChIInChI=1S/C12H15NO2S/c1-9(2)16(14,15)8-12-5-4-11(7-13)6-10(12)3/h4-6,9H,8H2,1-3H3
InChIKeyCOTZQSQPAFWXSV-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.19
Rot. Bonds3

About 3-methyl-4-(propan-2-ylsulfonylmethyl)benzonitrile

3-methyl-4-(propan-2-ylsulfonylmethyl)benzonitrile (PubChem CID 114486065) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 3-methyl-4-(propan-2-ylsulfonylmethyl)benzonitrile.

Molecular Properties

Compound Name3-methyl-4-(propan-2-ylsulfonylmethyl)benzonitrile
PubChem CID114486065
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name3-methyl-4-(propan-2-ylsulfonylmethyl)benzonitrile
SMILESCc1cc(C#N)ccc1CS(=O)(=O)C(C)C
InChIInChI=1S/C12H15NO2S/c1-9(2)16(14,15)8-12-5-4-11(7-13)6-10(12)3/h4-6,9H,8H2,1-3H3
InChIKeyCOTZQSQPAFWXSV-UHFFFAOYSA-N
XLogP2.19
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-aminopropan-2-ylsulfonylmethyl)-3-methylbenzonitrile
CID 114486330
4-[(4-aminophenyl)sulfonylmethyl]-3-methylbenzonitrile
CID 114485209
3-methyl-4-[[methyl(propan-2-yl)amino]methyl]benzonitrile
CID 114480950
4-(cyclohexylsulfonylmethyl)-3-methylbenzonitrile
CID 114486064
3-[(4-cyano-2-methylphenyl)methylsulfonyl]propanoic acid
CID 114482347
4-(butan-2-ylsulfonylmethyl)-3-fluorobenzonitrile
CID 64691816
3-methyl-4-(2-methylpropylsulfinylmethyl)benzonitrile
CID 114486110
4-[(5-amino-2-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile
CID 114486356
4-[(2-amino-6-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile
CID 114486300
4-[[2-hydroxypropyl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114481157
4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzonitrile
CID 114479854
3,5-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzonitrile
CID 106724797

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(propan-2-ylsulfonylmethyl)benzonitrile?
The IUPAC name of 3-methyl-4-(propan-2-ylsulfonylmethyl)benzonitrile (CID 114486065) is 3-methyl-4-(propan-2-ylsulfonylmethyl)benzonitrile.
What is the SMILES notation for 3-methyl-4-(propan-2-ylsulfonylmethyl)benzonitrile?
The canonical SMILES for 3-methyl-4-(propan-2-ylsulfonylmethyl)benzonitrile is Cc1cc(C#N)ccc1CS(=O)(=O)C(C)C.
What is the InChIKey of 3-methyl-4-(propan-2-ylsulfonylmethyl)benzonitrile?
The InChIKey is COTZQSQPAFWXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-9(2)16(14,15)8-12-5-4-11(7-13)6-10(12)3/h4-6,9H,8H2,1-3H3.
What are the key properties of 3-methyl-4-(propan-2-ylsulfonylmethyl)benzonitrile?
3-methyl-4-(propan-2-ylsulfonylmethyl)benzonitrile has a molecular weight of 237.32 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(propan-2-ylsulfonylmethyl)benzonitrile is sourced from PubChem (CID 114486065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).