S-tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate

C14H20O2S — CID 12501842

IUPACS-tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
SMILESC[C@H](C(=O)SC(C)(C)C)[C@@H](O)c1ccccc1
InChIInChI=1S/C14H20O2S/c1-10(13(16)17-14(2,3)4)12(15)11-8-6-5-7-9-11/h5-10,12,15H,1-4H3/t10-,12+/m0/s1
InChIKeyLBHDIVBTIRAPJX-CMPLNLGQSA-N
MW252.38 g/mol
LogP3.41
Rot. Bonds3

About S-tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate

S-tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate (PubChem CID 12501842) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is S-tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate.

Molecular Properties

Compound NameS-tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
PubChem CID12501842
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC NameS-tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
SMILESC[C@H](C(=O)SC(C)(C)C)[C@@H](O)c1ccccc1
InChIInChI=1S/C14H20O2S/c1-10(13(16)17-14(2,3)4)12(15)11-8-6-5-7-9-11/h5-10,12,15H,1-4H3/t10-,12+/m0/s1
InChIKeyLBHDIVBTIRAPJX-CMPLNLGQSA-N
XLogP3.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.41
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

S-phenyl (2R,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 101145099
S-ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 11096246
tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 571985
S-tert-butyl (2S,3S,4S)-3-hydroxy-2-methyl-4-phenylmethoxypentanethioate
CID 13460109
S-tert-butyl (2R,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanethioate
CID 100958267
S-(2,4,6-trimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 101154776
ethyl 5-hydroxy-2,2,4-trimethyl-3-oxo-5-phenylpentanoate
CID 102242841
S-tert-butyl (2R,3R)-2-methyl-3-phenyl-3-(1-phenylsiletan-1-yl)oxypropanethioate
CID 10386181
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10978067
(2R,3S)-3-hydroxy-2-methyl-N,N,3-triphenylpropanamide
CID 102439539
1-S,7-S-ditert-butyl 3-(4-methoxyanilino)-2,6-dimethyl-5-phenylheptanebis(thioate)
CID 12071144

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate?
The IUPAC name of S-tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate (CID 12501842) is S-tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate.
What is the SMILES notation for S-tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate?
The canonical SMILES for S-tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate is C[C@H](C(=O)SC(C)(C)C)[C@@H](O)c1ccccc1.
What is the InChIKey of S-tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate?
The InChIKey is LBHDIVBTIRAPJX-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H20O2S/c1-10(13(16)17-14(2,3)4)12(15)11-8-6-5-7-9-11/h5-10,12,15H,1-4H3/t10-,12+/m0/s1.
What are the key properties of S-tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate?
S-tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate has a molecular weight of 252.38 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate is sourced from PubChem (CID 12501842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).