3-(2,4-dimethylphenyl)sulfinylbutan-2-one

C12H16O2S — CID 64637617

IUPAC3-(2,4-dimethylphenyl)sulfinylbutan-2-one
SMILESCC(=O)C(C)S(=O)c1ccc(C)cc1C
InChIInChI=1S/C12H16O2S/c1-8-5-6-12(9(2)7-8)15(14)11(4)10(3)13/h5-7,11H,1-4H3
InChIKeyLPLCQJZIUNVXRZ-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.39
Rot. Bonds3

About 3-(2,4-dimethylphenyl)sulfinylbutan-2-one

3-(2,4-dimethylphenyl)sulfinylbutan-2-one (PubChem CID 64637617) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)sulfinylbutan-2-one.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)sulfinylbutan-2-one
PubChem CID64637617
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Name3-(2,4-dimethylphenyl)sulfinylbutan-2-one
SMILESCC(=O)C(C)S(=O)c1ccc(C)cc1C
InChIInChI=1S/C12H16O2S/c1-8-5-6-12(9(2)7-8)15(14)11(4)10(3)13/h5-7,11H,1-4H3
InChIKeyLPLCQJZIUNVXRZ-UHFFFAOYSA-N
XLogP2.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)sulfinylbutan-2-one?
The IUPAC name of 3-(2,4-dimethylphenyl)sulfinylbutan-2-one (CID 64637617) is 3-(2,4-dimethylphenyl)sulfinylbutan-2-one.
What is the SMILES notation for 3-(2,4-dimethylphenyl)sulfinylbutan-2-one?
The canonical SMILES for 3-(2,4-dimethylphenyl)sulfinylbutan-2-one is CC(=O)C(C)S(=O)c1ccc(C)cc1C.
What is the InChIKey of 3-(2,4-dimethylphenyl)sulfinylbutan-2-one?
The InChIKey is LPLCQJZIUNVXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-8-5-6-12(9(2)7-8)15(14)11(4)10(3)13/h5-7,11H,1-4H3.
What are the key properties of 3-(2,4-dimethylphenyl)sulfinylbutan-2-one?
3-(2,4-dimethylphenyl)sulfinylbutan-2-one has a molecular weight of 224.32 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)sulfinylbutan-2-one is sourced from PubChem (CID 64637617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).