2-[2-methoxy-1-(4-methylphenyl)sulfanylpropan-2-yl]cyclohexan-1-one

C17H24O2S — CID 13353869

IUPAC2-[2-methoxy-1-(4-methylphenyl)sulfanylpropan-2-yl]cyclohexan-1-one
SMILESCOC(C)(CSc1ccc(C)cc1)C1CCCCC1=O
InChIInChI=1S/C17H24O2S/c1-13-8-10-14(11-9-13)20-12-17(2,19-3)15-6-4-5-7-16(15)18/h8-11,15H,4-7,12H2,1-3H3
InChIKeyQSFFOOWSXPJSJH-UHFFFAOYSA-N
MW292.44 g/mol
LogP4.25
Rot. Bonds5

About 2-[2-methoxy-1-(4-methylphenyl)sulfanylpropan-2-yl]cyclohexan-1-one

2-[2-methoxy-1-(4-methylphenyl)sulfanylpropan-2-yl]cyclohexan-1-one (PubChem CID 13353869) has the molecular formula C17H24O2S and a molecular weight of 292.44 g/mol. Its IUPAC name is 2-[2-methoxy-1-(4-methylphenyl)sulfanylpropan-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[2-methoxy-1-(4-methylphenyl)sulfanylpropan-2-yl]cyclohexan-1-one
PubChem CID13353869
Molecular FormulaC17H24O2S
Molecular Weight292.44 g/mol
Exact Mass292.15
IUPAC Name2-[2-methoxy-1-(4-methylphenyl)sulfanylpropan-2-yl]cyclohexan-1-one
SMILESCOC(C)(CSc1ccc(C)cc1)C1CCCCC1=O
InChIInChI=1S/C17H24O2S/c1-13-8-10-14(11-9-13)20-12-17(2,19-3)15-6-4-5-7-16(15)18/h8-11,15H,4-7,12H2,1-3H3
InChIKeyQSFFOOWSXPJSJH-UHFFFAOYSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Hydroxy-2-(4-methylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one
CID 118708898
2-(4-Ethylphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 118708899
4-(4-Methylphenyl)sulfanyl-4-phenylbutan-2-one
CID 3127839
1-(4-Hydroxy-4-methyl-2,6-diphenylthian-3-yl)ethanone
CID 336246
5-Methoxy-2,2-dimethyl-6-phenyl-6-phenylsulfanylhexan-3-one
CID 14227219
3-(p-t-Butylphenylthio)cyclohexanone
CID 12731820
methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
CID 13014518
Methyl 1-methyl-2,4-dioxo-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexane-1-carboxylate
CID 14328420
6-Methoxycarbonyl-5-[2-(4-trifluoromethylphenylthio)ethyl]cyclohexane-1,3-dione
CID 15017476
4-Methoxy-6-[4-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylethyl]phenyl]hexan-2-one
CID 20806767
6-[4-[2-(4-Fluorophenyl)sulfanylethyl]phenyl]-4-methoxyhexan-2-one
CID 20806769
Methyl 2-[(4-fluorophenyl)methyl]-4-oxo-5-phenylsulfanylpentanoate
CID 58107846

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-1-(4-methylphenyl)sulfanylpropan-2-yl]cyclohexan-1-one?
The IUPAC name of 2-[2-methoxy-1-(4-methylphenyl)sulfanylpropan-2-yl]cyclohexan-1-one (CID 13353869) is 2-[2-methoxy-1-(4-methylphenyl)sulfanylpropan-2-yl]cyclohexan-1-one.
What is the SMILES notation for 2-[2-methoxy-1-(4-methylphenyl)sulfanylpropan-2-yl]cyclohexan-1-one?
The canonical SMILES for 2-[2-methoxy-1-(4-methylphenyl)sulfanylpropan-2-yl]cyclohexan-1-one is COC(C)(CSc1ccc(C)cc1)C1CCCCC1=O.
What is the InChIKey of 2-[2-methoxy-1-(4-methylphenyl)sulfanylpropan-2-yl]cyclohexan-1-one?
The InChIKey is QSFFOOWSXPJSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2S/c1-13-8-10-14(11-9-13)20-12-17(2,19-3)15-6-4-5-7-16(15)18/h8-11,15H,4-7,12H2,1-3H3.
What are the key properties of 2-[2-methoxy-1-(4-methylphenyl)sulfanylpropan-2-yl]cyclohexan-1-one?
2-[2-methoxy-1-(4-methylphenyl)sulfanylpropan-2-yl]cyclohexan-1-one has a molecular weight of 292.44 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-1-(4-methylphenyl)sulfanylpropan-2-yl]cyclohexan-1-one is sourced from PubChem (CID 13353869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).