4,6-dimethoxy-7-(4-methylphenyl)sulfanylheptan-2-one

C16H24O3S — CID 15811974

IUPAC4,6-dimethoxy-7-(4-methylphenyl)sulfanylheptan-2-one
SMILESCOC(CSc1ccc(C)cc1)CC(CC(C)=O)OC
InChIInChI=1S/C16H24O3S/c1-12-5-7-16(8-6-12)20-11-15(19-4)10-14(18-3)9-13(2)17/h5-8,14-15H,9-11H2,1-4H3
InChIKeyVHNGFQSSFQBZOL-UHFFFAOYSA-N
MW296.43 g/mol
LogP3.49
Rot. Bonds9

About 4,6-dimethoxy-7-(4-methylphenyl)sulfanylheptan-2-one

4,6-dimethoxy-7-(4-methylphenyl)sulfanylheptan-2-one (PubChem CID 15811974) has the molecular formula C16H24O3S and a molecular weight of 296.43 g/mol. Its IUPAC name is 4,6-dimethoxy-7-(4-methylphenyl)sulfanylheptan-2-one.

Molecular Properties

Compound Name4,6-dimethoxy-7-(4-methylphenyl)sulfanylheptan-2-one
PubChem CID15811974
Molecular FormulaC16H24O3S
Molecular Weight296.43 g/mol
Exact Mass296.14
IUPAC Name4,6-dimethoxy-7-(4-methylphenyl)sulfanylheptan-2-one
SMILESCOC(CSc1ccc(C)cc1)CC(CC(C)=O)OC
InChIInChI=1S/C16H24O3S/c1-12-5-7-16(8-6-12)20-11-15(19-4)10-14(18-3)9-13(2)17/h5-8,14-15H,9-11H2,1-4H3
InChIKeyVHNGFQSSFQBZOL-UHFFFAOYSA-N
XLogP3.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-Dimethoxy-2,2-dimethyl-6-(4-tolyl-thio)hexanal
CID 21606405
5-p-Tolylthio-4-methoxypentan-2-one
CID 13353868
4-Hydroxy-6-(4-trifluoromethylphenylthio)-2-heptanone
CID 14678243
5-Methoxy-4-methyl-6-phenyl-6-phenylsulfanylhexan-3-one
CID 14227221
4-Methoxy-5-phenylsulfanylundecan-2-one
CID 14227224
4-Vinyl-4-methoxy-5-p-tolylthiopentan-2-one
CID 14664946
Methyl 2,2-dimethyl-3-methoxy-4-(p-tolyl-thio)butanoate
CID 15833858
2,4-Dimethoxy-3,3-dimethyl-5-(4-tolylthio)pentyl phenyl ketone
CID 101936699
1-[(1S,2R)-2-(2-methoxyethoxy)-4-(phenylsulfanylmethyl)cyclohex-3-en-1-yl]ethanone
CID 134865384
5-Methoxy-4-methyl-6-phenylsulfanyldodecan-3-one
CID 134874868
5-Methoxy-2,2,4-trimethyl-6-phenylsulfanyldodecan-3-one
CID 134874869
5-Cyclohexyl-4-methoxy-5-phenylsulfanylpentan-2-one
CID 134874870

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethoxy-7-(4-methylphenyl)sulfanylheptan-2-one?
The IUPAC name of 4,6-dimethoxy-7-(4-methylphenyl)sulfanylheptan-2-one (CID 15811974) is 4,6-dimethoxy-7-(4-methylphenyl)sulfanylheptan-2-one.
What is the SMILES notation for 4,6-dimethoxy-7-(4-methylphenyl)sulfanylheptan-2-one?
The canonical SMILES for 4,6-dimethoxy-7-(4-methylphenyl)sulfanylheptan-2-one is COC(CSc1ccc(C)cc1)CC(CC(C)=O)OC.
What is the InChIKey of 4,6-dimethoxy-7-(4-methylphenyl)sulfanylheptan-2-one?
The InChIKey is VHNGFQSSFQBZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3S/c1-12-5-7-16(8-6-12)20-11-15(19-4)10-14(18-3)9-13(2)17/h5-8,14-15H,9-11H2,1-4H3.
What are the key properties of 4,6-dimethoxy-7-(4-methylphenyl)sulfanylheptan-2-one?
4,6-dimethoxy-7-(4-methylphenyl)sulfanylheptan-2-one has a molecular weight of 296.43 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethoxy-7-(4-methylphenyl)sulfanylheptan-2-one is sourced from PubChem (CID 15811974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).