3-(3,3-dimethoxy-1-phenylsulfanylpropyl)cyclohexan-1-one

C17H24O3S — CID 11426828

IUPAC3-(3,3-dimethoxy-1-phenylsulfanylpropyl)cyclohexan-1-one
SMILESCOC(CC(Sc1ccccc1)C1CCCC(=O)C1)OC
InChIInChI=1S/C17H24O3S/c1-19-17(20-2)12-16(13-7-6-8-14(18)11-13)21-15-9-4-3-5-10-15/h3-5,9-10,13,16-17H,6-8,11-12H2,1-2H3
InChIKeyAGGBLXLHFMPKKB-UHFFFAOYSA-N
MW308.44 g/mol
LogP3.92
Rot. Bonds7

About 3-(3,3-dimethoxy-1-phenylsulfanylpropyl)cyclohexan-1-one

3-(3,3-dimethoxy-1-phenylsulfanylpropyl)cyclohexan-1-one (PubChem CID 11426828) has the molecular formula C17H24O3S and a molecular weight of 308.44 g/mol. Its IUPAC name is 3-(3,3-dimethoxy-1-phenylsulfanylpropyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-(3,3-dimethoxy-1-phenylsulfanylpropyl)cyclohexan-1-one
PubChem CID11426828
Molecular FormulaC17H24O3S
Molecular Weight308.44 g/mol
Exact Mass308.14
IUPAC Name3-(3,3-dimethoxy-1-phenylsulfanylpropyl)cyclohexan-1-one
SMILESCOC(CC(Sc1ccccc1)C1CCCC(=O)C1)OC
InChIInChI=1S/C17H24O3S/c1-19-17(20-2)12-16(13-7-6-8-14(18)11-13)21-15-9-4-3-5-10-15/h3-5,9-10,13,16-17H,6-8,11-12H2,1-2H3
InChIKeyAGGBLXLHFMPKKB-UHFFFAOYSA-N
XLogP3.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-oxo-3-(phenylthio)cyclohexanecarboxylate
CID 364920
Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580
Benzene, [(2,2-dimethoxy-1-phenylethyl)thio]-
CID 10061918
3-[1-(Phenylsulfanyl)butyl]cyclohexanone
CID 14906258
9-(2-Phenylsulfanylethyl)-1,4-dioxaspiro[4.5]decan-8-one
CID 394586
9-[2-(Benzenesulfinyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 394593
Ethyl 4-[(4-fluorophenyl)thio]-3-oxocyclohexanecarboxylate
CID 69232235
(Phenylthio)acetic acid, 2-ethylcyclohexyl ester
CID 533053
1-(2-Hydroxycyclohexyl)-1-phenylsulfanylpropan-2-one
CID 10730352
3-[2-Methyl-1-(phenylsulfanyl)propyl]cyclohexanone
CID 12362701
Methyl 3-[bis(phenylsulfanyl)methyl]octanoate
CID 12608732
5-Methoxy-4-methyl-6-phenyl-6-phenylsulfanylhexan-3-one
CID 14227221

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethoxy-1-phenylsulfanylpropyl)cyclohexan-1-one?
The IUPAC name of 3-(3,3-dimethoxy-1-phenylsulfanylpropyl)cyclohexan-1-one (CID 11426828) is 3-(3,3-dimethoxy-1-phenylsulfanylpropyl)cyclohexan-1-one.
What is the SMILES notation for 3-(3,3-dimethoxy-1-phenylsulfanylpropyl)cyclohexan-1-one?
The canonical SMILES for 3-(3,3-dimethoxy-1-phenylsulfanylpropyl)cyclohexan-1-one is COC(CC(Sc1ccccc1)C1CCCC(=O)C1)OC.
What is the InChIKey of 3-(3,3-dimethoxy-1-phenylsulfanylpropyl)cyclohexan-1-one?
The InChIKey is AGGBLXLHFMPKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3S/c1-19-17(20-2)12-16(13-7-6-8-14(18)11-13)21-15-9-4-3-5-10-15/h3-5,9-10,13,16-17H,6-8,11-12H2,1-2H3.
What are the key properties of 3-(3,3-dimethoxy-1-phenylsulfanylpropyl)cyclohexan-1-one?
3-(3,3-dimethoxy-1-phenylsulfanylpropyl)cyclohexan-1-one has a molecular weight of 308.44 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethoxy-1-phenylsulfanylpropyl)cyclohexan-1-one is sourced from PubChem (CID 11426828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).