S-tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-phenylmethoxypropanethioate

C26H38O3SSi — CID 11026896

IUPACS-tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-phenylmethoxypropanethioate
SMILESCC(C)(C)SC(=O)[C@H](OCc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C26H38O3SSi/c1-25(2,3)30-24(27)23(28-19-20-15-11-9-12-16-20)22(21-17-13-10-14-18-21)29-31(7,8)26(4,5)6/h9-18,22-23H,19H2,1-8H3/t22-,23-/m1/s1
InChIKeyJYVFIAJSMSRBID-DHIUTWEWSA-N
MW458.74 g/mol
LogP7.39
Rot. Bonds8

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

S-tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-phenylmethoxypropanethioate (PubChem CID 11026896) has the molecular formula C26H38O3SSi and a molecular weight of 458.74 g/mol. Its IUPAC name is S-tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-phenylmethoxypropanethioate.

Molecular Properties

Compound NameS-tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-phenylmethoxypropanethioate
PubChem CID11026896
Molecular FormulaC26H38O3SSi
Molecular Weight458.74 g/mol
Exact Mass458.23
IUPAC NameS-tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-phenylmethoxypropanethioate
SMILESCC(C)(C)SC(=O)[C@H](OCc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C26H38O3SSi/c1-25(2,3)30-24(27)23(28-19-20-15-11-9-12-16-20)22(21-17-13-10-14-18-21)29-31(7,8)26(4,5)6/h9-18,22-23H,19H2,1-8H3/t22-,23-/m1/s1
InChIKeyJYVFIAJSMSRBID-DHIUTWEWSA-N
XLogP7.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.74
LogP ≤ 57.39
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'}

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Related Compounds

ethyl 2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpropanoate
CID 132548533
ethyl (2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-phenyl-4-phenylmethoxypentanoate
CID 101186285
(3R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxydecanedial
CID 101138351
benzyl 4-[1-[tert-butyl(dimethyl)silyl]oxy-3-tert-butylsulfanyl-3-oxopropyl]benzoate
CID 23242385
S-tert-butyl (2S,3S,4S)-3-hydroxy-2-methyl-4-phenylmethoxypentanethioate
CID 13460109
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-3-phenylpropanoate
CID 101058380
(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4,4-dichloro-2-methyl-1-phenylpentan-3-one
CID 15444578
S-ethyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-phenylpropanethioate
CID 134931464
methyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhex-2-enoate
CID 25128686
ditert-butyl 2-[(1R,2S)-1-hydroxy-2-phenyl-2-phenylmethoxyethyl]propanedioate
CID 10972261
(2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]hex-5-ynoic acid
CID 140540638
benzyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoate
CID 59211797

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-phenylmethoxypropanethioate?
The IUPAC name of S-tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-phenylmethoxypropanethioate (CID 11026896) is S-tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-phenylmethoxypropanethioate.
What is the SMILES notation for S-tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-phenylmethoxypropanethioate?
The canonical SMILES for S-tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-phenylmethoxypropanethioate is CC(C)(C)SC(=O)[C@H](OCc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.
What is the InChIKey of S-tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-phenylmethoxypropanethioate?
The InChIKey is JYVFIAJSMSRBID-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H38O3SSi/c1-25(2,3)30-24(27)23(28-19-20-15-11-9-12-16-20)22(21-17-13-10-14-18-21)29-31(7,8)26(4,5)6/h9-18,22-23H,19H2,1-8H3/t22-,23-/m1/s1.
What are the key properties of S-tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-phenylmethoxypropanethioate?
S-tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-phenylmethoxypropanethioate has a molecular weight of 458.74 g/mol, XLogP of 7.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-phenylmethoxypropanethioate is sourced from PubChem (CID 11026896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).