S-ethyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutanethioate

C23H32O2SSi — CID 16757124

IUPACS-ethyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutanethioate
SMILESCCSC(=O)C[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C23H32O2SSi/c1-6-26-22(24)17-19(2)18-25-27(23(3,4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,19H,6,17-18H2,1-5H3/t19-/m0/s1
InChIKeyPBORWIZPIUACGI-IBGZPJMESA-N
MW400.66 g/mol
LogP4.87
Rot. Bonds8

About S-ethyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutanethioate

S-ethyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutanethioate (PubChem CID 16757124) has the molecular formula C23H32O2SSi and a molecular weight of 400.66 g/mol. Its IUPAC name is S-ethyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutanethioate.

Molecular Properties

Compound NameS-ethyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutanethioate
PubChem CID16757124
Molecular FormulaC23H32O2SSi
Molecular Weight400.66 g/mol
Exact Mass400.19
IUPAC NameS-ethyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutanethioate
SMILESCCSC(=O)C[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C23H32O2SSi/c1-6-26-22(24)17-19(2)18-25-27(23(3,4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,19H,6,17-18H2,1-5H3/t19-/m0/s1
InChIKeyPBORWIZPIUACGI-IBGZPJMESA-N
XLogP4.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.66
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorothiolan-2-one
CID 13009258
(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methylbutanal
CID 11013256
Tert-butyl-(4-methyl-5-pentylsulfanylpentoxy)-diphenylsilane
CID 168266633
(3S)-3-Methyl-4-(tert-buty)diphenylsilyloxy)butanal
CID 10969882
(3R)-3-Methyl-4-(tert-buty)diphenylsilyloxy)butanal
CID 11336759
tert-butyl-[(2S)-2-(1,3-dithian-2-yl)propoxy]-diphenylsilane
CID 10982624
Tert-butyl-[2-(2-methyl-1,3-dithian-2-yl)ethoxy]-diphenylsilane
CID 11004259
[(2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]thietan-3-yl]methanol
CID 11588825
[(2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]thietan-3-yl]methanol
CID 11610429
(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-one
CID 11728378
tert-butyl-[[(2S)-5-tert-butyl-2,3-dihydrothiophen-2-yl]methoxy]-diphenylsilane
CID 11732356
tert-butyl-[[(2S)-5-methyl-2,3-dihydrothiophen-2-yl]methoxy]-diphenylsilane
CID 15191432

Frequently Asked Questions

What is the IUPAC name of S-ethyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutanethioate?
The IUPAC name of S-ethyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutanethioate (CID 16757124) is S-ethyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutanethioate.
What is the SMILES notation for S-ethyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutanethioate?
The canonical SMILES for S-ethyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutanethioate is CCSC(=O)C[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of S-ethyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutanethioate?
The InChIKey is PBORWIZPIUACGI-IBGZPJMESA-N. The full InChI is InChI=1S/C23H32O2SSi/c1-6-26-22(24)17-19(2)18-25-27(23(3,4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,19H,6,17-18H2,1-5H3/t19-/m0/s1.
What are the key properties of S-ethyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutanethioate?
S-ethyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutanethioate has a molecular weight of 400.66 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutanethioate is sourced from PubChem (CID 16757124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).