5-hydroxy-6-phenylmethoxy-3-phenylsulfanylhexan-2-one

C19H22O3S — CID 10758831

IUPAC5-hydroxy-6-phenylmethoxy-3-phenylsulfanylhexan-2-one
SMILESCC(=O)C(CC(O)COCc1ccccc1)Sc1ccccc1
InChIInChI=1S/C19H22O3S/c1-15(20)19(23-18-10-6-3-7-11-18)12-17(21)14-22-13-16-8-4-2-5-9-16/h2-11,17,19,21H,12-14H2,1H3
InChIKeyIYELKDKNTMHUTP-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.70
Rot. Bonds9

About 5-hydroxy-6-phenylmethoxy-3-phenylsulfanylhexan-2-one

5-hydroxy-6-phenylmethoxy-3-phenylsulfanylhexan-2-one (PubChem CID 10758831) has the molecular formula C19H22O3S and a molecular weight of 330.45 g/mol. Its IUPAC name is 5-hydroxy-6-phenylmethoxy-3-phenylsulfanylhexan-2-one.

Molecular Properties

Compound Name5-hydroxy-6-phenylmethoxy-3-phenylsulfanylhexan-2-one
PubChem CID10758831
Molecular FormulaC19H22O3S
Molecular Weight330.45 g/mol
Exact Mass330.13
IUPAC Name5-hydroxy-6-phenylmethoxy-3-phenylsulfanylhexan-2-one
SMILESCC(=O)C(CC(O)COCc1ccccc1)Sc1ccccc1
InChIInChI=1S/C19H22O3S/c1-15(20)19(23-18-10-6-3-7-11-18)12-17(21)14-22-13-16-8-4-2-5-9-16/h2-11,17,19,21H,12-14H2,1H3
InChIKeyIYELKDKNTMHUTP-UHFFFAOYSA-N
XLogP3.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Phenylmethoxy-3-phenylsulfanylpropan-2-ol
CID 11300310
S-ethyl 4-benzyloxy-3-hydroxybutanethioate
CID 19922573
[5-Acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] acetate
CID 53668643
3-Oxo-4-phenylmethoxy-2-phenylsulfanylbutanal
CID 86145002
1-(4-Fluorophenyl)sulfanyl-2-methyl-3-phenylmethoxypropan-2-ol
CID 86099894
(2R)-1-(4-fluorophenyl)sulfanyl-2-methyl-3-phenylmethoxypropan-2-ol
CID 102152114
S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-4-phenylmethoxybutanethioate
CID 121331709
Phenyl 3-O-benzyl-b-D-thioglucopyranoside
CID 10690030
S-ethyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylmethoxypropanethioate
CID 11056188
S-tert-butyl (3R)-3-hydroxy-4-phenylmethoxybutanethioate
CID 11087255
ethyl 3,4-di-O-benzyl-1-thio-alpha-l-rhamnopyranoside
CID 11406606
S-tert-butyl (3S)-3-hydroxy-4-phenylmethoxybutanethioate
CID 11748016

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-phenylmethoxy-3-phenylsulfanylhexan-2-one?
The IUPAC name of 5-hydroxy-6-phenylmethoxy-3-phenylsulfanylhexan-2-one (CID 10758831) is 5-hydroxy-6-phenylmethoxy-3-phenylsulfanylhexan-2-one.
What is the SMILES notation for 5-hydroxy-6-phenylmethoxy-3-phenylsulfanylhexan-2-one?
The canonical SMILES for 5-hydroxy-6-phenylmethoxy-3-phenylsulfanylhexan-2-one is CC(=O)C(CC(O)COCc1ccccc1)Sc1ccccc1.
What is the InChIKey of 5-hydroxy-6-phenylmethoxy-3-phenylsulfanylhexan-2-one?
The InChIKey is IYELKDKNTMHUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3S/c1-15(20)19(23-18-10-6-3-7-11-18)12-17(21)14-22-13-16-8-4-2-5-9-16/h2-11,17,19,21H,12-14H2,1H3.
What are the key properties of 5-hydroxy-6-phenylmethoxy-3-phenylsulfanylhexan-2-one?
5-hydroxy-6-phenylmethoxy-3-phenylsulfanylhexan-2-one has a molecular weight of 330.45 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-phenylmethoxy-3-phenylsulfanylhexan-2-one is sourced from PubChem (CID 10758831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).