S-phenyl (2S,3R)-3-hydroxy-2,5-dimethylhexanethioate

C14H20O2S — CID 102351020

IUPACS-phenyl (2S,3R)-3-hydroxy-2,5-dimethylhexanethioate
SMILESCC(C)C[C@@H](O)[C@H](C)C(=O)Sc1ccccc1
InChIInChI=1S/C14H20O2S/c1-10(2)9-13(15)11(3)14(16)17-12-7-5-4-6-8-12/h4-8,10-11,13,15H,9H2,1-3H3/t11-,13+/m0/s1
InChIKeyVQWLTDWXIGDDLT-WCQYABFASA-N
MW252.38 g/mol
LogP3.35
Rot. Bonds5

About S-phenyl (2S,3R)-3-hydroxy-2,5-dimethylhexanethioate

S-phenyl (2S,3R)-3-hydroxy-2,5-dimethylhexanethioate (PubChem CID 102351020) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is S-phenyl (2S,3R)-3-hydroxy-2,5-dimethylhexanethioate.

Molecular Properties

Compound NameS-phenyl (2S,3R)-3-hydroxy-2,5-dimethylhexanethioate
PubChem CID102351020
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC NameS-phenyl (2S,3R)-3-hydroxy-2,5-dimethylhexanethioate
SMILESCC(C)C[C@@H](O)[C@H](C)C(=O)Sc1ccccc1
InChIInChI=1S/C14H20O2S/c1-10(2)9-13(15)11(3)14(16)17-12-7-5-4-6-8-12/h4-8,10-11,13,15H,9H2,1-3H3/t11-,13+/m0/s1
InChIKeyVQWLTDWXIGDDLT-WCQYABFASA-N
XLogP3.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.35
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 (2S,3R)-3-hydroxy-2,5-dimethylhexanethioate?
The IUPAC name of S-phenyl (2S,3R)-3-hydroxy-2,5-dimethylhexanethioate (CID 102351020) is S-phenyl (2S,3R)-3-hydroxy-2,5-dimethylhexanethioate.
What is the SMILES notation for S-phenyl (2S,3R)-3-hydroxy-2,5-dimethylhexanethioate?
The canonical SMILES for S-phenyl (2S,3R)-3-hydroxy-2,5-dimethylhexanethioate is CC(C)C[C@@H](O)[C@H](C)C(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl (2S,3R)-3-hydroxy-2,5-dimethylhexanethioate?
The InChIKey is VQWLTDWXIGDDLT-WCQYABFASA-N. The full InChI is InChI=1S/C14H20O2S/c1-10(2)9-13(15)11(3)14(16)17-12-7-5-4-6-8-12/h4-8,10-11,13,15H,9H2,1-3H3/t11-,13+/m0/s1.
What are the key properties of S-phenyl (2S,3R)-3-hydroxy-2,5-dimethylhexanethioate?
S-phenyl (2S,3R)-3-hydroxy-2,5-dimethylhexanethioate has a molecular weight of 252.38 g/mol, XLogP of 3.35, 5 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-2,5-dimethylhexanethioate is sourced from PubChem (CID 102351020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).