2-(1-hydroxyoctyl)-3-phenylsulfanylcyclohexan-1-one

C20H30O2S — CID 11724462

IUPAC2-(1-hydroxyoctyl)-3-phenylsulfanylcyclohexan-1-one
SMILESCCCCCCCC(O)C1C(=O)CCCC1Sc1ccccc1
InChIInChI=1S/C20H30O2S/c1-2-3-4-5-9-13-17(21)20-18(22)14-10-15-19(20)23-16-11-7-6-8-12-16/h6-8,11-12,17,19-21H,2-5,9-10,13-15H2,1H3
InChIKeyXHSDLEUKDYTQJC-UHFFFAOYSA-N
MW334.52 g/mol
LogP5.24
Rot. Bonds9

About 2-(1-hydroxyoctyl)-3-phenylsulfanylcyclohexan-1-one

2-(1-hydroxyoctyl)-3-phenylsulfanylcyclohexan-1-one (PubChem CID 11724462) has the molecular formula C20H30O2S and a molecular weight of 334.52 g/mol. Its IUPAC name is 2-(1-hydroxyoctyl)-3-phenylsulfanylcyclohexan-1-one.

Molecular Properties

Compound Name2-(1-hydroxyoctyl)-3-phenylsulfanylcyclohexan-1-one
PubChem CID11724462
Molecular FormulaC20H30O2S
Molecular Weight334.52 g/mol
Exact Mass334.20
IUPAC Name2-(1-hydroxyoctyl)-3-phenylsulfanylcyclohexan-1-one
SMILESCCCCCCCC(O)C1C(=O)CCCC1Sc1ccccc1
InChIInChI=1S/C20H30O2S/c1-2-3-4-5-9-13-17(21)20-18(22)14-10-15-19(20)23-16-11-7-6-8-12-16/h6-8,11-12,17,19-21H,2-5,9-10,13-15H2,1H3
InChIKeyXHSDLEUKDYTQJC-UHFFFAOYSA-N
XLogP5.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.52
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

S-tert-butyl (E,4S,5R)-3-hydroxy-4-methyl-5-phenylnon-6-enethioate
CID 16725122
6-Hydroxy-6-(1-phenylsulfanylcyclopropyl)hexan-2-one
CID 11254095
5-Methoxy-2,2-dimethyl-6-phenyl-6-phenylsulfanylhexan-3-one
CID 14227219
Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500
6-[4-[2-(4-Fluorophenyl)sulfanylethyl]phenyl]-4-methoxyhexan-2-one
CID 20806769
Ethyl 8-acetyl-12-hydroxy-13-(4-fluorophenylthio)tridecanoate
CID 22759229
8-Acetyl-12-hydroxy-13-(4-fluorophenylthio)tridecanoic Acid
CID 22759266
S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-5-phenylpentanethioate
CID 121331700
3-Hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohexan-1-one
CID 123861497
S-(2-fluorophenyl) (2S,3S)-3-hydroxy-2-methyl-4-phenylbutanethioate
CID 164089441
(1S,5R,8R,9R)-8-hydroxy-9-phenylsulfanylbicyclo[3.3.1]non-3-en-2-one
CID 60156648
1-(2-Hydroxycyclohexyl)-1-phenylsulfanylpropan-2-one
CID 10730352

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyoctyl)-3-phenylsulfanylcyclohexan-1-one?
The IUPAC name of 2-(1-hydroxyoctyl)-3-phenylsulfanylcyclohexan-1-one (CID 11724462) is 2-(1-hydroxyoctyl)-3-phenylsulfanylcyclohexan-1-one.
What is the SMILES notation for 2-(1-hydroxyoctyl)-3-phenylsulfanylcyclohexan-1-one?
The canonical SMILES for 2-(1-hydroxyoctyl)-3-phenylsulfanylcyclohexan-1-one is CCCCCCCC(O)C1C(=O)CCCC1Sc1ccccc1.
What is the InChIKey of 2-(1-hydroxyoctyl)-3-phenylsulfanylcyclohexan-1-one?
The InChIKey is XHSDLEUKDYTQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2S/c1-2-3-4-5-9-13-17(21)20-18(22)14-10-15-19(20)23-16-11-7-6-8-12-16/h6-8,11-12,17,19-21H,2-5,9-10,13-15H2,1H3.
What are the key properties of 2-(1-hydroxyoctyl)-3-phenylsulfanylcyclohexan-1-one?
2-(1-hydroxyoctyl)-3-phenylsulfanylcyclohexan-1-one has a molecular weight of 334.52 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyoctyl)-3-phenylsulfanylcyclohexan-1-one is sourced from PubChem (CID 11724462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).