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

C13H18O2S — CID 71355001

IUPACS-phenyl (2S,3R)-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+/m0/s1
InChIKeyUUCNITFRNHUGLE-CMPLNLGQSA-N
MW238.35 g/mol
LogP2.96
Rot. Bonds4

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

S-phenyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate (PubChem CID 71355001) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is S-phenyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate.

Molecular Properties

Compound NameS-phenyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate
PubChem CID71355001
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC NameS-phenyl (2S,3R)-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+/m0/s1
InChIKeyUUCNITFRNHUGLE-CMPLNLGQSA-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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Frequently Asked Questions

What is the IUPAC name of S-phenyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate?
The IUPAC name of S-phenyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate (CID 71355001) is S-phenyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate.
What is the SMILES notation for S-phenyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate?
The canonical SMILES for S-phenyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate is CC(C)[C@@H](O)[C@H](C)C(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate?
The InChIKey is UUCNITFRNHUGLE-CMPLNLGQSA-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+/m0/s1.
What are the key properties of S-phenyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate?
S-phenyl (2S,3R)-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 (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate is sourced from PubChem (CID 71355001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).