S-phenyl (2R,3S)-3-hydroxy-2,4-dimethylpentanethioate

C13H18O2S — CID 12583875

IUPACS-phenyl (2R,3S)-3-hydroxy-2,4-dimethylpentanethioate
SMILESCC(C)[C@H](O)[C@@H](C)C(=O)Sc1ccccc1
InChIInChI=1S/C13H18O2S/c1-9(2)12(14)10(3)13(15)16-11-7-5-4-6-8-11/h4-10,12,14H,1-3H3/t10-,12+/m1/s1
InChIKeyUUCNITFRNHUGLE-PWSUYJOCSA-N
MW238.35 g/mol
LogP2.96
Rot. Bonds4

About S-phenyl (2R,3S)-3-hydroxy-2,4-dimethylpentanethioate

S-phenyl (2R,3S)-3-hydroxy-2,4-dimethylpentanethioate (PubChem CID 12583875) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is S-phenyl (2R,3S)-3-hydroxy-2,4-dimethylpentanethioate.

Molecular Properties

Compound NameS-phenyl (2R,3S)-3-hydroxy-2,4-dimethylpentanethioate
PubChem CID12583875
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC NameS-phenyl (2R,3S)-3-hydroxy-2,4-dimethylpentanethioate
SMILESCC(C)[C@H](O)[C@@H](C)C(=O)Sc1ccccc1
InChIInChI=1S/C13H18O2S/c1-9(2)12(14)10(3)13(15)16-11-7-5-4-6-8-11/h4-10,12,14H,1-3H3/t10-,12+/m1/s1
InChIKeyUUCNITFRNHUGLE-PWSUYJOCSA-N
XLogP2.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.96
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-(methylthio)pentanethioate
CID 117587688
3-Methyl-1-(phenylsulfanyl)butan-2-ol
CID 12562878
(2S,3S)-S-(2-Fluorophenyl) 2-fluoro-3-hydroxy-5-methylhexanethioate
CID 102533773
S-tert-butyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate
CID 10978793
(1S, 2S, 7S)-2,7-Dimethyl-4-phenylsulfanylcyclohepta-3,5-dienol
CID 11207350
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

Frequently Asked Questions

What is the IUPAC name of S-phenyl (2R,3S)-3-hydroxy-2,4-dimethylpentanethioate?
The IUPAC name of S-phenyl (2R,3S)-3-hydroxy-2,4-dimethylpentanethioate (CID 12583875) is S-phenyl (2R,3S)-3-hydroxy-2,4-dimethylpentanethioate.
What is the SMILES notation for S-phenyl (2R,3S)-3-hydroxy-2,4-dimethylpentanethioate?
The canonical SMILES for S-phenyl (2R,3S)-3-hydroxy-2,4-dimethylpentanethioate is CC(C)[C@H](O)[C@@H](C)C(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl (2R,3S)-3-hydroxy-2,4-dimethylpentanethioate?
The InChIKey is UUCNITFRNHUGLE-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H18O2S/c1-9(2)12(14)10(3)13(15)16-11-7-5-4-6-8-11/h4-10,12,14H,1-3H3/t10-,12+/m1/s1.
What are the key properties of S-phenyl (2R,3S)-3-hydroxy-2,4-dimethylpentanethioate?
S-phenyl (2R,3S)-3-hydroxy-2,4-dimethylpentanethioate has a molecular weight of 238.35 g/mol, XLogP of 2.96, 4 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-2,4-dimethylpentanethioate is sourced from PubChem (CID 12583875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).