2-(2-methylpropylsulfinylmethyl)benzonitrile

C12H15NOS — CID 64689695

IUPAC2-(2-methylpropylsulfinylmethyl)benzonitrile
SMILESCC(C)CS(=O)Cc1ccccc1C#N
InChIInChI=1S/C12H15NOS/c1-10(2)8-15(14)9-12-6-4-3-5-11(12)7-13/h3-6,10H,8-9H2,1-2H3
InChIKeyWCFWJIBWHLWPCP-UHFFFAOYSA-N
MW221.33 g/mol
LogP2.46
Rot. Bonds4

About 2-(2-methylpropylsulfinylmethyl)benzonitrile

2-(2-methylpropylsulfinylmethyl)benzonitrile (PubChem CID 64689695) has the molecular formula C12H15NOS and a molecular weight of 221.33 g/mol. Its IUPAC name is 2-(2-methylpropylsulfinylmethyl)benzonitrile.

Molecular Properties

Compound Name2-(2-methylpropylsulfinylmethyl)benzonitrile
PubChem CID64689695
Molecular FormulaC12H15NOS
Molecular Weight221.33 g/mol
Exact Mass221.09
IUPAC Name2-(2-methylpropylsulfinylmethyl)benzonitrile
SMILESCC(C)CS(=O)Cc1ccccc1C#N
InChIInChI=1S/C12H15NOS/c1-10(2)8-15(14)9-12-6-4-3-5-11(12)7-13/h3-6,10H,8-9H2,1-2H3
InChIKeyWCFWJIBWHLWPCP-UHFFFAOYSA-N
XLogP2.46
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-amino-2-methylpropyl)sulfinylmethyl]benzonitrile
CID 81202370
2-(2-aminobutylsulfinylmethyl)benzonitrile
CID 81189156
2-(methylsulfinylmethyl)benzonitrile
CID 64692362
2-(3-methoxypropylsulfinylmethyl)benzonitrile
CID 64691269
ethane;2-[2-(2-methylhydrazinyl)butylsulfinylmethyl]benzonitrile;propanal
CID 142227488
methyl 2-[2-(2-methylpropylsulfinylmethyl)phenyl]acetate
CID 113314707
methyl 3-[(3-cyano-2-fluorophenyl)methylsulfinyl]-2-methylpropanoate
CID 107119223
1-[(2-methylphenyl)methylsulfinyl]propan-2-amine
CID 64659194
2-(butan-2-ylsulfonylmethyl)benzonitrile
CID 64691415
2-[(2-cyanophenyl)methyl]benzonitrile
CID 19390291
2-[(4-methylsulfonylphenyl)sulfinylmethyl]benzonitrile
CID 64697357
2-(pyridin-2-ylsulfinylmethyl)benzonitrile
CID 22764706

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropylsulfinylmethyl)benzonitrile?
The IUPAC name of 2-(2-methylpropylsulfinylmethyl)benzonitrile (CID 64689695) is 2-(2-methylpropylsulfinylmethyl)benzonitrile.
What is the SMILES notation for 2-(2-methylpropylsulfinylmethyl)benzonitrile?
The canonical SMILES for 2-(2-methylpropylsulfinylmethyl)benzonitrile is CC(C)CS(=O)Cc1ccccc1C#N.
What is the InChIKey of 2-(2-methylpropylsulfinylmethyl)benzonitrile?
The InChIKey is WCFWJIBWHLWPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-10(2)8-15(14)9-12-6-4-3-5-11(12)7-13/h3-6,10H,8-9H2,1-2H3.
What are the key properties of 2-(2-methylpropylsulfinylmethyl)benzonitrile?
2-(2-methylpropylsulfinylmethyl)benzonitrile has a molecular weight of 221.33 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylsulfinylmethyl)benzonitrile is sourced from PubChem (CID 64689695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).