S-phenyl (2R,3S)-3-hydroxy-2-methyloctanethioate

C15H22O2S — CID 13262358

IUPACS-phenyl (2R,3S)-3-hydroxy-2-methyloctanethioate
SMILESCCCCC[C@H](O)[C@@H](C)C(=O)Sc1ccccc1
InChIInChI=1S/C15H22O2S/c1-3-4-6-11-14(16)12(2)15(17)18-13-9-7-5-8-10-13/h5,7-10,12,14,16H,3-4,6,11H2,1-2H3/t12-,14+/m1/s1
InChIKeyPEISAKPWSPYKIO-OCCSQVGLSA-N
MW266.41 g/mol
LogP3.88
Rot. Bonds7

About S-phenyl (2R,3S)-3-hydroxy-2-methyloctanethioate

S-phenyl (2R,3S)-3-hydroxy-2-methyloctanethioate (PubChem CID 13262358) has the molecular formula C15H22O2S and a molecular weight of 266.41 g/mol. Its IUPAC name is S-phenyl (2R,3S)-3-hydroxy-2-methyloctanethioate.

Molecular Properties

Compound NameS-phenyl (2R,3S)-3-hydroxy-2-methyloctanethioate
PubChem CID13262358
Molecular FormulaC15H22O2S
Molecular Weight266.41 g/mol
Exact Mass266.13
IUPAC NameS-phenyl (2R,3S)-3-hydroxy-2-methyloctanethioate
SMILESCCCCC[C@H](O)[C@@H](C)C(=O)Sc1ccccc1
InChIInChI=1S/C15H22O2S/c1-3-4-6-11-14(16)12(2)15(17)18-13-9-7-5-8-10-13/h5,7-10,12,14,16H,3-4,6,11H2,1-2H3/t12-,14+/m1/s1
InChIKeyPEISAKPWSPYKIO-OCCSQVGLSA-N
XLogP3.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', '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
(2S,3S)-S-(2-Fluorophenyl) 2-fluoro-3-hydroxy-5-methylhexanethioate
CID 102533773
6-Hydroxy-6-(1-phenylsulfanylcyclopropyl)hexan-2-one
CID 11254095
2-Methyl-2-phenylsulfanylheptan-3-ol
CID 11356852
S-tert-butyl (2S,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 12501845
(1S,2R)-2-methyl-1-(1-phenylsulfanylcyclopentyl)propane-1,3-diol
CID 14120595
Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500
6-(4-Fluorophenylthio)-4-hydroxy-5-methyl-2-hexanone
CID 14692818
S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-5-phenylpentanethioate
CID 121331700
S-(2-fluorophenyl) (2S,3S)-3-hydroxy-2-methyl-4-phenylbutanethioate
CID 164089441
S-phenyl 3-hydroxy-2-phenylpropanethioate
CID 314615
1-(2-Hydroxycyclohexyl)-1-phenylsulfanylpropan-2-one
CID 10730352

Frequently Asked Questions

What is the IUPAC name of S-phenyl (2R,3S)-3-hydroxy-2-methyloctanethioate?
The IUPAC name of S-phenyl (2R,3S)-3-hydroxy-2-methyloctanethioate (CID 13262358) is S-phenyl (2R,3S)-3-hydroxy-2-methyloctanethioate.
What is the SMILES notation for S-phenyl (2R,3S)-3-hydroxy-2-methyloctanethioate?
The canonical SMILES for S-phenyl (2R,3S)-3-hydroxy-2-methyloctanethioate is CCCCC[C@H](O)[C@@H](C)C(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl (2R,3S)-3-hydroxy-2-methyloctanethioate?
The InChIKey is PEISAKPWSPYKIO-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H22O2S/c1-3-4-6-11-14(16)12(2)15(17)18-13-9-7-5-8-10-13/h5,7-10,12,14,16H,3-4,6,11H2,1-2H3/t12-,14+/m1/s1.
What are the key properties of S-phenyl (2R,3S)-3-hydroxy-2-methyloctanethioate?
S-phenyl (2R,3S)-3-hydroxy-2-methyloctanethioate has a molecular weight of 266.41 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (2R,3S)-3-hydroxy-2-methyloctanethioate is sourced from PubChem (CID 13262358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).