2-(3,4-dimethylphenyl)sulfinylbutanenitrile

C12H15NOS — CID 64690249

IUPAC2-(3,4-dimethylphenyl)sulfinylbutanenitrile
SMILESCCC(C#N)S(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C12H15NOS/c1-4-11(8-13)15(14)12-6-5-9(2)10(3)7-12/h5-7,11H,4H2,1-3H3
InChIKeyHPQUWYOJRALORI-UHFFFAOYSA-N
MW221.32 g/mol
LogP2.71
Rot. Bonds3

About 2-(3,4-dimethylphenyl)sulfinylbutanenitrile

2-(3,4-dimethylphenyl)sulfinylbutanenitrile (PubChem CID 64690249) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)sulfinylbutanenitrile.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)sulfinylbutanenitrile
PubChem CID64690249
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Name2-(3,4-dimethylphenyl)sulfinylbutanenitrile
SMILESCCC(C#N)S(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C12H15NOS/c1-4-11(8-13)15(14)12-6-5-9(2)10(3)7-12/h5-7,11H,4H2,1-3H3
InChIKeyHPQUWYOJRALORI-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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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)sulfinylbutanenitrile?
The IUPAC name of 2-(3,4-dimethylphenyl)sulfinylbutanenitrile (CID 64690249) is 2-(3,4-dimethylphenyl)sulfinylbutanenitrile.
What is the SMILES notation for 2-(3,4-dimethylphenyl)sulfinylbutanenitrile?
The canonical SMILES for 2-(3,4-dimethylphenyl)sulfinylbutanenitrile is CCC(C#N)S(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 2-(3,4-dimethylphenyl)sulfinylbutanenitrile?
The InChIKey is HPQUWYOJRALORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-4-11(8-13)15(14)12-6-5-9(2)10(3)7-12/h5-7,11H,4H2,1-3H3.
What are the key properties of 2-(3,4-dimethylphenyl)sulfinylbutanenitrile?
2-(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 2-(3,4-dimethylphenyl)sulfinylbutanenitrile is sourced from PubChem (CID 64690249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).