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

C13H18O2S — CID 101145103

IUPACS-phenyl (2R,3R)-3-hydroxy-2-methylhexanethioate
SMILESCCC[C@@H](O)[C@@H](C)C(=O)Sc1ccccc1
InChIInChI=1S/C13H18O2S/c1-3-7-12(14)10(2)13(15)16-11-8-5-4-6-9-11/h4-6,8-10,12,14H,3,7H2,1-2H3/t10-,12-/m1/s1
InChIKeyQBSJFSVUWBCCRM-ZYHUDNBSSA-N
MW238.35 g/mol
LogP3.10
Rot. Bonds5

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

S-phenyl (2R,3R)-3-hydroxy-2-methylhexanethioate (PubChem CID 101145103) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is S-phenyl (2R,3R)-3-hydroxy-2-methylhexanethioate.

Molecular Properties

Compound NameS-phenyl (2R,3R)-3-hydroxy-2-methylhexanethioate
PubChem CID101145103
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC NameS-phenyl (2R,3R)-3-hydroxy-2-methylhexanethioate
SMILESCCC[C@@H](O)[C@@H](C)C(=O)Sc1ccccc1
InChIInChI=1S/C13H18O2S/c1-3-7-12(14)10(2)13(15)16-11-8-5-4-6-9-11/h4-6,8-10,12,14H,3,7H2,1-2H3/t10-,12-/m1/s1
InChIKeyQBSJFSVUWBCCRM-ZYHUDNBSSA-N
XLogP3.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-S-(2-Fluorophenyl) 2-fluoro-3-hydroxy-5-methylhexanethioate
CID 102533773
6-Hydroxy-6-(1-phenylsulfanylcyclopropyl)hexan-2-one
CID 11254095
(1S, 2S, 7S)-2,7-Dimethyl-4-phenylsulfanylcyclohepta-3,5-dienol
CID 11207350
4-Hydroxy-6-(4-trifluoromethylphenylthio)-2-heptanone
CID 14678243
4-Hydroxy-5-methyl-6-(4-trifluoromethylphenylthio)-2-hexanone
CID 14678244
6-(4-Fluorophenylthio)-4-hydroxy-5-methyl-2-hexanone
CID 14692818
6-(2-Fluorophenylthio)-4-hydroxy-2-heptanone
CID 14692819
6-(3-Fluorophenylthio)-4-hydroxy-2-heptanone
CID 14883917
5-Hydroxy-3-phenylsulfanylhexan-2-one
CID 10513339
S-phenyl (2S,3R)-3-hydroxy-2-methyl-12-oxotridecanethioate
CID 11268149
5-Methyl-5-phenylsulfanylhex-1-en-3-ol
CID 11368054
3-Hydroxy-4-methyl-4-phenylsulfanylpentanamide
CID 11843077

Frequently Asked Questions

What is the IUPAC name of S-phenyl (2R,3R)-3-hydroxy-2-methylhexanethioate?
The IUPAC name of S-phenyl (2R,3R)-3-hydroxy-2-methylhexanethioate (CID 101145103) is S-phenyl (2R,3R)-3-hydroxy-2-methylhexanethioate.
What is the SMILES notation for S-phenyl (2R,3R)-3-hydroxy-2-methylhexanethioate?
The canonical SMILES for S-phenyl (2R,3R)-3-hydroxy-2-methylhexanethioate is CCC[C@@H](O)[C@@H](C)C(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl (2R,3R)-3-hydroxy-2-methylhexanethioate?
The InChIKey is QBSJFSVUWBCCRM-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H18O2S/c1-3-7-12(14)10(2)13(15)16-11-8-5-4-6-9-11/h4-6,8-10,12,14H,3,7H2,1-2H3/t10-,12-/m1/s1.
What are the key properties of S-phenyl (2R,3R)-3-hydroxy-2-methylhexanethioate?
S-phenyl (2R,3R)-3-hydroxy-2-methylhexanethioate has a molecular weight of 238.35 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (2R,3R)-3-hydroxy-2-methylhexanethioate is sourced from PubChem (CID 101145103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).