5-hydroxy-3-phenylsulfanylhexan-2-one

C12H16O2S — CID 10513339

IUPAC5-hydroxy-3-phenylsulfanylhexan-2-one
SMILESCC(=O)C(CC(C)O)Sc1ccccc1
InChIInChI=1S/C12H16O2S/c1-9(13)8-12(10(2)14)15-11-6-4-3-5-7-11/h3-7,9,12-13H,8H2,1-2H3
InChIKeyOCDHEEXGNCEYMS-UHFFFAOYSA-N
MW224.33 g/mol
LogP2.51
Rot. Bonds5

About 5-hydroxy-3-phenylsulfanylhexan-2-one

5-hydroxy-3-phenylsulfanylhexan-2-one (PubChem CID 10513339) has the molecular formula C12H16O2S and a molecular weight of 224.33 g/mol. Its IUPAC name is 5-hydroxy-3-phenylsulfanylhexan-2-one.

Molecular Properties

Compound Name5-hydroxy-3-phenylsulfanylhexan-2-one
PubChem CID10513339
Molecular FormulaC12H16O2S
Molecular Weight224.33 g/mol
Exact Mass224.09
IUPAC Name5-hydroxy-3-phenylsulfanylhexan-2-one
SMILESCC(=O)C(CC(C)O)Sc1ccccc1
InChIInChI=1S/C12H16O2S/c1-9(13)8-12(10(2)14)15-11-6-4-3-5-7-11/h3-7,9,12-13H,8H2,1-2H3
InChIKeyOCDHEEXGNCEYMS-UHFFFAOYSA-N
XLogP2.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

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Related Compounds

1-(Phenylthio)-2-propanol
CID 99788
2-Phenylsulfanylhexanoic acid
CID 15555176
(2S,3S)-S-(2-Fluorophenyl) 2-fluoro-3-hydroxy-5-(methylthio)pentanethioate
CID 117587688
5-Phenylsulfanylpentan-1-ol
CID 346015
2-Butanol, 1-(phenylthio)-
CID 580222
6-(Phenylthio)-2-hexanone
CID 10465662
4-(Phenylsulfanyl)-2-butanol
CID 11019506
3-(Phenylthio)hexane-2-one
CID 11117277
1-(Phenylsulfanyl)-2-octanol
CID 11276474
(s)-(+)-5-(Phenylthio)-2-pentanol
CID 10012926
(s)-3-Phenylthio-2-propanol
CID 10855897
(2S,3S)-3-phenylsulfanylbutan-2-ol
CID 15505655

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-phenylsulfanylhexan-2-one?
The IUPAC name of 5-hydroxy-3-phenylsulfanylhexan-2-one (CID 10513339) is 5-hydroxy-3-phenylsulfanylhexan-2-one.
What is the SMILES notation for 5-hydroxy-3-phenylsulfanylhexan-2-one?
The canonical SMILES for 5-hydroxy-3-phenylsulfanylhexan-2-one is CC(=O)C(CC(C)O)Sc1ccccc1.
What is the InChIKey of 5-hydroxy-3-phenylsulfanylhexan-2-one?
The InChIKey is OCDHEEXGNCEYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-9(13)8-12(10(2)14)15-11-6-4-3-5-7-11/h3-7,9,12-13H,8H2,1-2H3.
What are the key properties of 5-hydroxy-3-phenylsulfanylhexan-2-one?
5-hydroxy-3-phenylsulfanylhexan-2-one has a molecular weight of 224.33 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-phenylsulfanylhexan-2-one is sourced from PubChem (CID 10513339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).