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

C17H26O2S — CID 102351015

IUPACS-phenyl (2S,3R)-3-hydroxy-2-methyldecanethioate
SMILESCCCCCCC[C@@H](O)[C@H](C)C(=O)Sc1ccccc1
InChIInChI=1S/C17H26O2S/c1-3-4-5-6-10-13-16(18)14(2)17(19)20-15-11-8-7-9-12-15/h7-9,11-12,14,16,18H,3-6,10,13H2,1-2H3/t14-,16+/m0/s1
InChIKeyKFIQIMDUIOVTRN-GOEBONIOSA-N
MW294.46 g/mol
LogP4.66
Rot. Bonds9

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

S-phenyl (2S,3R)-3-hydroxy-2-methyldecanethioate (PubChem CID 102351015) has the molecular formula C17H26O2S and a molecular weight of 294.46 g/mol. Its IUPAC name is S-phenyl (2S,3R)-3-hydroxy-2-methyldecanethioate.

Molecular Properties

Compound NameS-phenyl (2S,3R)-3-hydroxy-2-methyldecanethioate
PubChem CID102351015
Molecular FormulaC17H26O2S
Molecular Weight294.46 g/mol
Exact Mass294.17
IUPAC NameS-phenyl (2S,3R)-3-hydroxy-2-methyldecanethioate
SMILESCCCCCCC[C@@H](O)[C@H](C)C(=O)Sc1ccccc1
InChIInChI=1S/C17H26O2S/c1-3-4-5-6-10-13-16(18)14(2)17(19)20-15-11-8-7-9-12-15/h7-9,11-12,14,16,18H,3-6,10,13H2,1-2H3/t14-,16+/m0/s1
InChIKeyKFIQIMDUIOVTRN-GOEBONIOSA-N
XLogP4.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 54.66
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

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CID 3008263
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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
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
8-Acetyl-12-hydroxy-13-(4-fluorophenylthio)tridecanoic Acid
CID 22759266
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 (2S,3R)-3-hydroxy-2-methyldecanethioate?
The IUPAC name of S-phenyl (2S,3R)-3-hydroxy-2-methyldecanethioate (CID 102351015) is S-phenyl (2S,3R)-3-hydroxy-2-methyldecanethioate.
What is the SMILES notation for S-phenyl (2S,3R)-3-hydroxy-2-methyldecanethioate?
The canonical SMILES for S-phenyl (2S,3R)-3-hydroxy-2-methyldecanethioate is CCCCCCC[C@@H](O)[C@H](C)C(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl (2S,3R)-3-hydroxy-2-methyldecanethioate?
The InChIKey is KFIQIMDUIOVTRN-GOEBONIOSA-N. The full InChI is InChI=1S/C17H26O2S/c1-3-4-5-6-10-13-16(18)14(2)17(19)20-15-11-8-7-9-12-15/h7-9,11-12,14,16,18H,3-6,10,13H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of S-phenyl (2S,3R)-3-hydroxy-2-methyldecanethioate?
S-phenyl (2S,3R)-3-hydroxy-2-methyldecanethioate has a molecular weight of 294.46 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (2S,3R)-3-hydroxy-2-methyldecanethioate is sourced from PubChem (CID 102351015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).