3-(2,5-dimethylphenyl)sulfinylbutan-2-one

C12H16O2S — CID 64636891

IUPAC3-(2,5-dimethylphenyl)sulfinylbutan-2-one
SMILESCC(=O)C(C)S(=O)c1cc(C)ccc1C
InChIInChI=1S/C12H16O2S/c1-8-5-6-9(2)12(7-8)15(14)11(4)10(3)13/h5-7,11H,1-4H3
InChIKeyZBNUATGBIUFFJT-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.39
Rot. Bonds3

About 3-(2,5-dimethylphenyl)sulfinylbutan-2-one

3-(2,5-dimethylphenyl)sulfinylbutan-2-one (PubChem CID 64636891) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)sulfinylbutan-2-one.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)sulfinylbutan-2-one
PubChem CID64636891
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Name3-(2,5-dimethylphenyl)sulfinylbutan-2-one
SMILESCC(=O)C(C)S(=O)c1cc(C)ccc1C
InChIInChI=1S/C12H16O2S/c1-8-5-6-9(2)12(7-8)15(14)11(4)10(3)13/h5-7,11H,1-4H3
InChIKeyZBNUATGBIUFFJT-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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Related Compounds

3-(2,4-dimethylphenyl)sulfinylbutan-2-one
CID 64637617
1-(4-bromophenyl)-2-(2,5-dimethylphenyl)sulfinylpropan-1-one
CID 64637250
3-(2,5-dimethylphenyl)sulfinylbutan-2-amine
CID 64657321
3-hydroxybutan-2-one;1,2,4-trimethylbenzene
CID 153375411
zinc bis(2,5-dimethylbenzenesulfinate)
CID 159031464
sodium 2,5-dimethylbenzenesulfinate
CID 3310489
1,4-dimethyl-2-(4-methylphenyl)sulfinylbenzene
CID 165348232
3-(2,5-dimethylphenyl)-4-methylpentan-2-one
CID 135184841
1-(2,5-dimethylphenyl)sulfinyl-N-propylpropan-2-amine
CID 64659676
2-(2-amino-5-methylphenyl)sulfinyl-N-(3-methylbutyl)propanamide
CID 81183646
2-(2,5-dimethylphenyl)sulfinyl-1-(5-methylthiophen-2-yl)ethanone
CID 64637243
2-(2,5-dimethylphenyl)sulfinyl-1-thiophen-2-ylethanone
CID 64637062

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)sulfinylbutan-2-one?
The IUPAC name of 3-(2,5-dimethylphenyl)sulfinylbutan-2-one (CID 64636891) is 3-(2,5-dimethylphenyl)sulfinylbutan-2-one.
What is the SMILES notation for 3-(2,5-dimethylphenyl)sulfinylbutan-2-one?
The canonical SMILES for 3-(2,5-dimethylphenyl)sulfinylbutan-2-one is CC(=O)C(C)S(=O)c1cc(C)ccc1C.
What is the InChIKey of 3-(2,5-dimethylphenyl)sulfinylbutan-2-one?
The InChIKey is ZBNUATGBIUFFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-8-5-6-9(2)12(7-8)15(14)11(4)10(3)13/h5-7,11H,1-4H3.
What are the key properties of 3-(2,5-dimethylphenyl)sulfinylbutan-2-one?
3-(2,5-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-(2,5-dimethylphenyl)sulfinylbutan-2-one is sourced from PubChem (CID 64636891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).