S-phenyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxo-4-phenylbutanethioate

C23H30O3SSi — CID 134832013

IUPACS-phenyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxo-4-phenylbutanethioate
SMILESCC(C(=O)Sc1ccccc1)C(=O)[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C23H30O3SSi/c1-17(22(25)27-19-15-11-8-12-16-19)20(24)21(18-13-9-7-10-14-18)26-28(5,6)23(2,3)4/h7-17,21H,1-6H3/t17?,21-/m1/s1
InChIKeyMOGMATIAMIGUTI-FBLFFUNLSA-N
MW414.64 g/mol
LogP6.27
Rot. Bonds7

About S-phenyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxo-4-phenylbutanethioate

S-phenyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxo-4-phenylbutanethioate (PubChem CID 134832013) has the molecular formula C23H30O3SSi and a molecular weight of 414.64 g/mol. Its IUPAC name is S-phenyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxo-4-phenylbutanethioate.

Molecular Properties

Compound NameS-phenyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxo-4-phenylbutanethioate
PubChem CID134832013
Molecular FormulaC23H30O3SSi
Molecular Weight414.64 g/mol
Exact Mass414.17
IUPAC NameS-phenyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxo-4-phenylbutanethioate
SMILESCC(C(=O)Sc1ccccc1)C(=O)[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C23H30O3SSi/c1-17(22(25)27-19-15-11-8-12-16-19)20(24)21(18-13-9-7-10-14-18)26-28(5,6)23(2,3)4/h7-17,21H,1-6H3/t17?,21-/m1/s1
InChIKeyMOGMATIAMIGUTI-FBLFFUNLSA-N
XLogP6.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.64
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(3R)-1,1-bis[(4-methylphenyl)sulfanyl]-3-phenyl-3-trimethylsilyloxypropan-2-one
CID 14813334
S-phenyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-phenylpropanethioate
CID 10250545
S-phenyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-phenylpropanethioate
CID 10408831
2-[Tert-butyl(dimethyl)silyl]oxy-1-phenyl-2-phenylsulfanylethanone
CID 13352517
1,3-Diphenyl-1-triethylsilyloxypropan-2-one
CID 102408671
(E)-1,5-diphenyl-1-triethylsilyloxypent-4-en-2-one
CID 102483189
(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1,4-diphenylbutan-2-one
CID 134886990
(1R)-1-(4-methylphenyl)-3,3-bis[(4-methylphenyl)sulfanyl]-1-trimethylsilyloxypropan-2-one
CID 134929399
1-Cyclohexyl-2-phenyl-2-triethylsilyloxyethanone
CID 134941110
S-phenyl 3-phenyl-3-trimethylsilyloxybutanethioate
CID 134950083
1-[Tert-butyl(dimethyl)silyl]oxy-1-phenyl-3-phenylsulfanylpropan-2-one
CID 138977697
S-phenyl (2R,3S)-3-hydroxy-2-methyl-3-(2-trimethylsilylphenyl)propanethioate
CID 101622026

Frequently Asked Questions

What is the IUPAC name of S-phenyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxo-4-phenylbutanethioate?
The IUPAC name of S-phenyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxo-4-phenylbutanethioate (CID 134832013) is S-phenyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxo-4-phenylbutanethioate.
What is the SMILES notation for S-phenyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxo-4-phenylbutanethioate?
The canonical SMILES for S-phenyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxo-4-phenylbutanethioate is CC(C(=O)Sc1ccccc1)C(=O)[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.
What is the InChIKey of S-phenyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxo-4-phenylbutanethioate?
The InChIKey is MOGMATIAMIGUTI-FBLFFUNLSA-N. The full InChI is InChI=1S/C23H30O3SSi/c1-17(22(25)27-19-15-11-8-12-16-19)20(24)21(18-13-9-7-10-14-18)26-28(5,6)23(2,3)4/h7-17,21H,1-6H3/t17?,21-/m1/s1.
What are the key properties of S-phenyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxo-4-phenylbutanethioate?
S-phenyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxo-4-phenylbutanethioate has a molecular weight of 414.64 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxo-4-phenylbutanethioate is sourced from PubChem (CID 134832013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).