4-methoxy-6-(4-methylphenyl)sulfinylhexan-2-one

C14H20O3S — CID 20802087

IUPAC4-methoxy-6-(4-methylphenyl)sulfinylhexan-2-one
SMILESCOC(CCS(=O)c1ccc(C)cc1)CC(C)=O
InChIInChI=1S/C14H20O3S/c1-11-4-6-14(7-5-11)18(16)9-8-13(17-3)10-12(2)15/h4-7,13H,8-10H2,1-3H3
InChIKeyOYBCHMTVHZPEFU-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.49
Rot. Bonds7

About 4-methoxy-6-(4-methylphenyl)sulfinylhexan-2-one

4-methoxy-6-(4-methylphenyl)sulfinylhexan-2-one (PubChem CID 20802087) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 4-methoxy-6-(4-methylphenyl)sulfinylhexan-2-one.

Molecular Properties

Compound Name4-methoxy-6-(4-methylphenyl)sulfinylhexan-2-one
PubChem CID20802087
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name4-methoxy-6-(4-methylphenyl)sulfinylhexan-2-one
SMILESCOC(CCS(=O)c1ccc(C)cc1)CC(C)=O
InChIInChI=1S/C14H20O3S/c1-11-4-6-14(7-5-11)18(16)9-8-13(17-3)10-12(2)15/h4-7,13H,8-10H2,1-3H3
InChIKeyOYBCHMTVHZPEFU-UHFFFAOYSA-N
XLogP2.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(p-Tolylsulphonyl)acetone
CID 79327
Acetic acid, thio-, S,S'-(2-hydroxytrimethylene) ester, p-toluenesulfonate
CID 55328
Sbb058976
CID 264831
4-Tosylbutan-2-one
CID 684064
Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
2-(4-Methylbenzenesulfonyl)cyclohexan-1-one
CID 3333809
4,4-difluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one
CID 134880560
4,4,5,5,5-pentafluoro-1-[(R)-(4-methylphenyl)sulfinyl]pentan-2-one
CID 134880561
4,4,4-trifluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one
CID 134896101
4-fluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one
CID 134896172
Cyclohexanone, 2-[(4-methylphenyl)sulfinyl]-
CID 10331683
(4S,5S)-4-methyl-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-one
CID 11536147

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-(4-methylphenyl)sulfinylhexan-2-one?
The IUPAC name of 4-methoxy-6-(4-methylphenyl)sulfinylhexan-2-one (CID 20802087) is 4-methoxy-6-(4-methylphenyl)sulfinylhexan-2-one.
What is the SMILES notation for 4-methoxy-6-(4-methylphenyl)sulfinylhexan-2-one?
The canonical SMILES for 4-methoxy-6-(4-methylphenyl)sulfinylhexan-2-one is COC(CCS(=O)c1ccc(C)cc1)CC(C)=O.
What is the InChIKey of 4-methoxy-6-(4-methylphenyl)sulfinylhexan-2-one?
The InChIKey is OYBCHMTVHZPEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-11-4-6-14(7-5-11)18(16)9-8-13(17-3)10-12(2)15/h4-7,13H,8-10H2,1-3H3.
What are the key properties of 4-methoxy-6-(4-methylphenyl)sulfinylhexan-2-one?
4-methoxy-6-(4-methylphenyl)sulfinylhexan-2-one has a molecular weight of 268.38 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-(4-methylphenyl)sulfinylhexan-2-one is sourced from PubChem (CID 20802087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).