3-(3,4-dimethylphenyl)sulfinylbutanenitrile

C12H15NOS — CID 64690248

IUPAC3-(3,4-dimethylphenyl)sulfinylbutanenitrile
SMILESCc1ccc(S(=O)C(C)CC#N)cc1C
InChIInChI=1S/C12H15NOS/c1-9-4-5-12(8-10(9)2)15(14)11(3)6-7-13/h4-5,8,11H,6H2,1-3H3
InChIKeyONJXKLVEYMLZFK-UHFFFAOYSA-N
MW221.32 g/mol
LogP2.71
Rot. Bonds3

About 3-(3,4-dimethylphenyl)sulfinylbutanenitrile

3-(3,4-dimethylphenyl)sulfinylbutanenitrile (PubChem CID 64690248) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)sulfinylbutanenitrile.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)sulfinylbutanenitrile
PubChem CID64690248
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Name3-(3,4-dimethylphenyl)sulfinylbutanenitrile
SMILESCc1ccc(S(=O)C(C)CC#N)cc1C
InChIInChI=1S/C12H15NOS/c1-9-4-5-12(8-10(9)2)15(14)11(3)6-7-13/h4-5,8,11H,6H2,1-3H3
InChIKeyONJXKLVEYMLZFK-UHFFFAOYSA-N
XLogP2.71
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3,4-dimethylphenyl)sulfinylpentan-2-amine
CID 64705005
2-(3,4-dimethylphenyl)sulfinylbutanenitrile
CID 64690249
5-(3,4-dimethylphenyl)sulfinylpentanenitrile
CID 63790520
3-(3,4-dimethylphenyl)sulfinylbutan-2-amine
CID 64659074
2-(3,4-dimethylphenyl)sulfinylpentan-3-one
CID 64869141
3-(2,5-difluorophenyl)sulfinylbutanenitrile
CID 64691751
3-amino-2-(3,4-dimethylphenyl)sulfinylpropanoic acid
CID 64693818
3-(4-methylphenyl)sulfinylpentanenitrile
CID 64691280
3-(3,4-dimethylphenyl)sulfinyl-2-methylpropanoic acid
CID 61302341
3-(3,4-dimethylphenyl)sulfonylpentanenitrile
CID 64691790
1-(3,4-dimethylphenyl)sulfinylpropan-2-one
CID 64636691
3-[[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]-methylamino]butanenitrile
CID 63223033

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)sulfinylbutanenitrile?
The IUPAC name of 3-(3,4-dimethylphenyl)sulfinylbutanenitrile (CID 64690248) is 3-(3,4-dimethylphenyl)sulfinylbutanenitrile.
What is the SMILES notation for 3-(3,4-dimethylphenyl)sulfinylbutanenitrile?
The canonical SMILES for 3-(3,4-dimethylphenyl)sulfinylbutanenitrile is Cc1ccc(S(=O)C(C)CC#N)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)sulfinylbutanenitrile?
The InChIKey is ONJXKLVEYMLZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-9-4-5-12(8-10(9)2)15(14)11(3)6-7-13/h4-5,8,11H,6H2,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)sulfinylbutanenitrile?
3-(3,4-dimethylphenyl)sulfinylbutanenitrile has a molecular weight of 221.32 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)sulfinylbutanenitrile is sourced from PubChem (CID 64690248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).