3-methyl-4-(2-methylpropylsulfinylmethyl)benzonitrile

C13H17NOS — CID 114486110

IUPAC3-methyl-4-(2-methylpropylsulfinylmethyl)benzonitrile
SMILESCc1cc(C#N)ccc1CS(=O)CC(C)C
InChIInChI=1S/C13H17NOS/c1-10(2)8-16(15)9-13-5-4-12(7-14)6-11(13)3/h4-6,10H,8-9H2,1-3H3
InChIKeyJHCLSXIPQGQWRV-UHFFFAOYSA-N
MW235.35 g/mol
LogP2.77
Rot. Bonds4

About 3-methyl-4-(2-methylpropylsulfinylmethyl)benzonitrile

3-methyl-4-(2-methylpropylsulfinylmethyl)benzonitrile (PubChem CID 114486110) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 3-methyl-4-(2-methylpropylsulfinylmethyl)benzonitrile.

Molecular Properties

Compound Name3-methyl-4-(2-methylpropylsulfinylmethyl)benzonitrile
PubChem CID114486110
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name3-methyl-4-(2-methylpropylsulfinylmethyl)benzonitrile
SMILESCc1cc(C#N)ccc1CS(=O)CC(C)C
InChIInChI=1S/C13H17NOS/c1-10(2)8-16(15)9-13-5-4-12(7-14)6-11(13)3/h4-6,10H,8-9H2,1-3H3
InChIKeyJHCLSXIPQGQWRV-UHFFFAOYSA-N
XLogP2.77
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-cyano-2-methylphenyl)methylsulfinyl]propanoic acid
CID 114485094
4-[(2,5-dimethylphenyl)sulfinylmethyl]-3-methylbenzonitrile
CID 114486091
3-methyl-4-(propan-2-ylsulfonylmethyl)benzonitrile
CID 114486065
4-[(2-aminophenyl)sulfinylmethyl]-3-methylbenzonitrile
CID 114485215
4-[(2,4-difluorophenyl)sulfinylmethyl]-3-methylbenzonitrile
CID 114486106
4-(1-aminopropan-2-ylsulfonylmethyl)-3-methylbenzonitrile
CID 114486330
3-methyl-4-[[methyl(propan-2-yl)amino]methyl]benzonitrile
CID 114480950
4-[[2-hydroxypropyl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114481157
4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzonitrile
CID 114479854
4-[(but-3-yn-2-ylamino)methyl]-3-methylbenzonitrile
CID 114480876
4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114481303
4-(ethylsulfanylmethyl)-3-methylbenzonitrile
CID 114483972

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methylpropylsulfinylmethyl)benzonitrile?
The IUPAC name of 3-methyl-4-(2-methylpropylsulfinylmethyl)benzonitrile (CID 114486110) is 3-methyl-4-(2-methylpropylsulfinylmethyl)benzonitrile.
What is the SMILES notation for 3-methyl-4-(2-methylpropylsulfinylmethyl)benzonitrile?
The canonical SMILES for 3-methyl-4-(2-methylpropylsulfinylmethyl)benzonitrile is Cc1cc(C#N)ccc1CS(=O)CC(C)C.
What is the InChIKey of 3-methyl-4-(2-methylpropylsulfinylmethyl)benzonitrile?
The InChIKey is JHCLSXIPQGQWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-10(2)8-16(15)9-13-5-4-12(7-14)6-11(13)3/h4-6,10H,8-9H2,1-3H3.
What are the key properties of 3-methyl-4-(2-methylpropylsulfinylmethyl)benzonitrile?
3-methyl-4-(2-methylpropylsulfinylmethyl)benzonitrile has a molecular weight of 235.35 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methylpropylsulfinylmethyl)benzonitrile is sourced from PubChem (CID 114486110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).