S-ethyl (3R,5S)-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexanethioate

C26H38O2SSi — CID 46176714

IUPACS-ethyl (3R,5S)-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexanethioate
SMILESCCSC(=O)C[C@H](C)C[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H38O2SSi/c1-7-29-25(27)19-21(2)18-22(3)20-28-30(26(4,5)6,23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-17,21-22H,7,18-20H2,1-6H3/t21-,22+/m1/s1
InChIKeyURMAXXGVOLOWRB-YADHBBJMSA-N
MW442.74 g/mol
LogP5.90
Rot. Bonds10

About S-ethyl (3R,5S)-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexanethioate

S-ethyl (3R,5S)-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexanethioate (PubChem CID 46176714) has the molecular formula C26H38O2SSi and a molecular weight of 442.74 g/mol. Its IUPAC name is S-ethyl (3R,5S)-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexanethioate.

Molecular Properties

Compound NameS-ethyl (3R,5S)-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexanethioate
PubChem CID46176714
Molecular FormulaC26H38O2SSi
Molecular Weight442.74 g/mol
Exact Mass442.24
IUPAC NameS-ethyl (3R,5S)-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexanethioate
SMILESCCSC(=O)C[C@H](C)C[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H38O2SSi/c1-7-29-25(27)19-21(2)18-22(3)20-28-30(26(4,5)6,23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-17,21-22H,7,18-20H2,1-6H3/t21-,22+/m1/s1
InChIKeyURMAXXGVOLOWRB-YADHBBJMSA-N
XLogP5.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.74
LogP ≤ 55.90
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
(4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhexanal
CID 102488129
Tert-butyl-(4-methyl-5-pentylsulfanylpentoxy)-diphenylsilane
CID 168266633
(4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhexanal
CID 11773055
(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-one
CID 11728378
[(2S)-5-butan-2-yl-2,3-dihydrothiophen-2-yl]methoxy-tert-butyl-diphenylsilane
CID 15191436
S-ethyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutanethioate
CID 16757124
S-ethyl (E,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhex-2-enethioate
CID 16757213
S-ethyl (3R,5R,7R,9S,11S,13S,15S)-16-[tert-butyl(diphenyl)silyl]oxy-3,5,7,9,11,13,15-heptamethylhexadecanethioate
CID 16757215
tert-butyl-[(3R)-4-(1,3-dithian-2-yl)-3-methylbutoxy]-diphenylsilane
CID 24755802
1-[(4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2-methylpropan-1-one
CID 134925558
2-[2-[3-[Tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dithian-2-yl]acetaldehyde
CID 134936254

Frequently Asked Questions

What is the IUPAC name of S-ethyl (3R,5S)-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexanethioate?
The IUPAC name of S-ethyl (3R,5S)-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexanethioate (CID 46176714) is S-ethyl (3R,5S)-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexanethioate.
What is the SMILES notation for S-ethyl (3R,5S)-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexanethioate?
The canonical SMILES for S-ethyl (3R,5S)-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexanethioate is CCSC(=O)C[C@H](C)C[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of S-ethyl (3R,5S)-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexanethioate?
The InChIKey is URMAXXGVOLOWRB-YADHBBJMSA-N. The full InChI is InChI=1S/C26H38O2SSi/c1-7-29-25(27)19-21(2)18-22(3)20-28-30(26(4,5)6,23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-17,21-22H,7,18-20H2,1-6H3/t21-,22+/m1/s1.
What are the key properties of S-ethyl (3R,5S)-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexanethioate?
S-ethyl (3R,5S)-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexanethioate has a molecular weight of 442.74 g/mol, XLogP of 5.90, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (3R,5S)-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexanethioate is sourced from PubChem (CID 46176714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).