6-hydroxy-1-phenylsulfanylhexan-2-one

C12H16O2S — CID 10585252

IUPAC6-hydroxy-1-phenylsulfanylhexan-2-one
SMILESO=C(CCCCO)CSc1ccccc1
InChIInChI=1S/C12H16O2S/c13-9-5-4-6-11(14)10-15-12-7-2-1-3-8-12/h1-3,7-8,13H,4-6,9-10H2
InChIKeyCYKZZYPNWSBVFN-UHFFFAOYSA-N
MW224.33 g/mol
LogP2.51
Rot. Bonds7

About 6-hydroxy-1-phenylsulfanylhexan-2-one

6-hydroxy-1-phenylsulfanylhexan-2-one (PubChem CID 10585252) has the molecular formula C12H16O2S and a molecular weight of 224.33 g/mol. Its IUPAC name is 6-hydroxy-1-phenylsulfanylhexan-2-one.

Molecular Properties

Compound Name6-hydroxy-1-phenylsulfanylhexan-2-one
PubChem CID10585252
Molecular FormulaC12H16O2S
Molecular Weight224.33 g/mol
Exact Mass224.09
IUPAC Name6-hydroxy-1-phenylsulfanylhexan-2-one
SMILESO=C(CCCCO)CSc1ccccc1
InChIInChI=1S/C12H16O2S/c13-9-5-4-6-11(14)10-15-12-7-2-1-3-8-12/h1-3,7-8,13H,4-6,9-10H2
InChIKeyCYKZZYPNWSBVFN-UHFFFAOYSA-N
XLogP2.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 52.51
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

2-Phenylsulfanylhexanoic acid
CID 15555176
6-(Phenylsulfanyl)hexanoic acid
CID 19082300
2-(Phenylsulfanyl)cyclohexanol
CID 278135
5-Phenylsulfanylpentan-1-ol
CID 346015
6-(Phenylthio)-2-hexanone
CID 10465662
3-(Phenylthio)hexane-2-one
CID 11117277
(s)-(+)-5-(Phenylthio)-2-pentanol
CID 10012926
3-(Phenylsulfanyl)-4-penten-1-OL
CID 14141654
(1S,2S)-2-(phenylsulfanyl)cyclohexan-1-ol
CID 10943711
trans-2-(Phenylthio)cyclohexanol
CID 11805926
2-Phenylsulfanylpentanoic acid
CID 11805962
2-Phenylthio-1,4-butanediol
CID 13443280

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-phenylsulfanylhexan-2-one?
The IUPAC name of 6-hydroxy-1-phenylsulfanylhexan-2-one (CID 10585252) is 6-hydroxy-1-phenylsulfanylhexan-2-one.
What is the SMILES notation for 6-hydroxy-1-phenylsulfanylhexan-2-one?
The canonical SMILES for 6-hydroxy-1-phenylsulfanylhexan-2-one is O=C(CCCCO)CSc1ccccc1.
What is the InChIKey of 6-hydroxy-1-phenylsulfanylhexan-2-one?
The InChIKey is CYKZZYPNWSBVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c13-9-5-4-6-11(14)10-15-12-7-2-1-3-8-12/h1-3,7-8,13H,4-6,9-10H2.
What are the key properties of 6-hydroxy-1-phenylsulfanylhexan-2-one?
6-hydroxy-1-phenylsulfanylhexan-2-one has a molecular weight of 224.33 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-phenylsulfanylhexan-2-one is sourced from PubChem (CID 10585252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).