S-phenyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-phenylpropanethioate

C22H30O3SSi — CID 10250545

IUPACS-phenyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-phenylpropanethioate
SMILESCO[C@H](C(=O)Sc1ccccc1)[C@@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C22H30O3SSi/c1-22(2,3)27(5,6)25-19(17-13-9-7-10-14-17)20(24-4)21(23)26-18-15-11-8-12-16-18/h7-16,19-20H,1-6H3/t19-,20-/m0/s1
InChIKeyPJEBJJBMEIWVOV-PMACEKPBSA-N
MW402.63 g/mol
LogP6.08
Rot. Bonds7

About S-phenyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-phenylpropanethioate

S-phenyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-phenylpropanethioate (PubChem CID 10250545) has the molecular formula C22H30O3SSi and a molecular weight of 402.63 g/mol. Its IUPAC name is S-phenyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-phenylpropanethioate.

Molecular Properties

Compound NameS-phenyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-phenylpropanethioate
PubChem CID10250545
Molecular FormulaC22H30O3SSi
Molecular Weight402.63 g/mol
Exact Mass402.17
IUPAC NameS-phenyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-phenylpropanethioate
SMILESCO[C@H](C(=O)Sc1ccccc1)[C@@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C22H30O3SSi/c1-22(2,3)27(5,6)25-19(17-13-9-7-10-14-17)20(24-4)21(23)26-18-15-11-8-12-16-18/h7-16,19-20H,1-6H3/t19-,20-/m0/s1
InChIKeyPJEBJJBMEIWVOV-PMACEKPBSA-N
XLogP6.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.63
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-phenyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-phenylpropanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-1,1-bis[(4-methylphenyl)sulfanyl]-3-phenyl-3-trimethylsilyloxypropan-2-one
CID 14813334
s-Phenyl 3-phenyloxirane-2-carbothioate
CID 289622
S-phenyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-phenylpropanethioate
CID 10408831
S-(4-methylphenyl) (2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-6-(phenylmethoxymethyl)oxane-2-carbothioate
CID 52912326
S-phenyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxo-4-phenylbutanethioate
CID 134832013
S-tert-butyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-phenylpropanethioate
CID 134904593
ethyl (2R)-2-[2-(4-methylphenyl)sulfinylphenyl]-2-tri(propan-2-yl)silyloxyacetate
CID 134918710
S-phenyl 3-phenyl-3-trimethylsilyloxybutanethioate
CID 134950083
1-[Tert-butyl(dimethyl)silyl]oxy-1-phenyl-3-phenylsulfanylpropan-2-one
CID 138977697
S-(4-methylphenyl) (2S)-2-methoxy-2-phenylethanethioate
CID 139253735
S-phenyl 2-ethyl-3-phenyloxirane-2-carbothioate
CID 323043
S-tert-butyl (2R,3R)-3-hydroxy-2-phenylmethoxy-3-(2-trimethylsilylphenyl)propanethioate;carbon monoxide;chromium
CID 10907769

Frequently Asked Questions

What is the IUPAC name of S-phenyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-phenylpropanethioate?
The IUPAC name of S-phenyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-phenylpropanethioate (CID 10250545) is S-phenyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-phenylpropanethioate.
What is the SMILES notation for S-phenyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-phenylpropanethioate?
The canonical SMILES for S-phenyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-phenylpropanethioate is CO[C@H](C(=O)Sc1ccccc1)[C@@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.
What is the InChIKey of S-phenyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-phenylpropanethioate?
The InChIKey is PJEBJJBMEIWVOV-PMACEKPBSA-N. The full InChI is InChI=1S/C22H30O3SSi/c1-22(2,3)27(5,6)25-19(17-13-9-7-10-14-17)20(24-4)21(23)26-18-15-11-8-12-16-18/h7-16,19-20H,1-6H3/t19-,20-/m0/s1.
What are the key properties of S-phenyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-phenylpropanethioate?
S-phenyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-phenylpropanethioate has a molecular weight of 402.63 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-phenylpropanethioate is sourced from PubChem (CID 10250545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).