1-(3,4-dimethylphenyl)-2-(2-methylbutylsulfinyl)propan-1-one

C16H24O2S — CID 107767829

IUPAC1-(3,4-dimethylphenyl)-2-(2-methylbutylsulfinyl)propan-1-one
SMILESCCC(C)CS(=O)C(C)C(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C16H24O2S/c1-6-11(2)10-19(18)14(5)16(17)15-8-7-12(3)13(4)9-15/h7-9,11,14H,6,10H2,1-5H3
InChIKeyHAINSMWMQGZEOL-UHFFFAOYSA-N
MW280.43 g/mol
LogP3.67
Rot. Bonds6

About 1-(3,4-dimethylphenyl)-2-(2-methylbutylsulfinyl)propan-1-one

1-(3,4-dimethylphenyl)-2-(2-methylbutylsulfinyl)propan-1-one (PubChem CID 107767829) has the molecular formula C16H24O2S and a molecular weight of 280.43 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-(2-methylbutylsulfinyl)propan-1-one.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-(2-methylbutylsulfinyl)propan-1-one
PubChem CID107767829
Molecular FormulaC16H24O2S
Molecular Weight280.43 g/mol
Exact Mass280.15
IUPAC Name1-(3,4-dimethylphenyl)-2-(2-methylbutylsulfinyl)propan-1-one
SMILESCCC(C)CS(=O)C(C)C(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C16H24O2S/c1-6-11(2)10-19(18)14(5)16(17)15-8-7-12(3)13(4)9-15/h7-9,11,14H,6,10H2,1-5H3
InChIKeyHAINSMWMQGZEOL-UHFFFAOYSA-N
XLogP3.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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2-Ethylsulfanylnaphthalene-1,4-dione
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CID 259836
Aethiopinone
CID 157301
1-(3,5-Dimethylphenyl)-2-(phenylsulfonyl)ethanone
CID 44437607
1-(4-Tert-butylphenyl)-2-(phenylsulfonyl)ethanone
CID 851314
2-(3-Benzoyl-4-ethyl-phenyl)-ethenesulfonic acid amide
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1,4-Naphthoquinone, 2-(butylthio)-
CID 288315

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-(2-methylbutylsulfinyl)propan-1-one?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-(2-methylbutylsulfinyl)propan-1-one (CID 107767829) is 1-(3,4-dimethylphenyl)-2-(2-methylbutylsulfinyl)propan-1-one.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-(2-methylbutylsulfinyl)propan-1-one?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-(2-methylbutylsulfinyl)propan-1-one is CCC(C)CS(=O)C(C)C(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-(2-methylbutylsulfinyl)propan-1-one?
The InChIKey is HAINSMWMQGZEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2S/c1-6-11(2)10-19(18)14(5)16(17)15-8-7-12(3)13(4)9-15/h7-9,11,14H,6,10H2,1-5H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-(2-methylbutylsulfinyl)propan-1-one?
1-(3,4-dimethylphenyl)-2-(2-methylbutylsulfinyl)propan-1-one has a molecular weight of 280.43 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-(2-methylbutylsulfinyl)propan-1-one is sourced from PubChem (CID 107767829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).