S-tert-butyl (2S,3S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylnonanethioate

C26H56O3SSi2 — CID 11103159

IUPACS-tert-butyl (2S,3S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylnonanethioate
SMILESC[C@H](C(=O)SC(C)(C)C)[C@H](CCCCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H56O3SSi2/c1-21(23(27)30-24(2,3)4)22(29-32(13,14)26(8,9)10)19-17-15-16-18-20-28-31(11,12)25(5,6)7/h21-22H,15-20H2,1-14H3/t21-,22-/m0/s1
InChIKeyRWWABWMRMMFLOB-VXKWHMMOSA-N
MW504.97 g/mol
LogP9.04
Rot. Bonds12

About S-tert-butyl (2S,3S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylnonanethioate

S-tert-butyl (2S,3S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylnonanethioate (PubChem CID 11103159) has the molecular formula C26H56O3SSi2 and a molecular weight of 504.97 g/mol. Its IUPAC name is S-tert-butyl (2S,3S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylnonanethioate.

Molecular Properties

Compound NameS-tert-butyl (2S,3S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylnonanethioate
PubChem CID11103159
Molecular FormulaC26H56O3SSi2
Molecular Weight504.97 g/mol
Exact Mass504.35
IUPAC NameS-tert-butyl (2S,3S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylnonanethioate
SMILESC[C@H](C(=O)SC(C)(C)C)[C@H](CCCCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H56O3SSi2/c1-21(23(27)30-24(2,3)4)22(29-32(13,14)26(8,9)10)19-17-15-16-18-20-28-31(11,12)25(5,6)7/h21-22H,15-20H2,1-14H3/t21-,22-/m0/s1
InChIKeyRWWABWMRMMFLOB-VXKWHMMOSA-N
XLogP9.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.97
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-tert-butyl (2S,3S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylnonanethioate with MolForge

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Related Compounds

S-tert-butyl (3S)-8-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctanethioate
CID 10861389
S-tert-butyl (3S)-3-trimethylsilyloxyundecanethioate
CID 14970793
S-ethyl (3S,5R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylnonanethioate
CID 138980518
S-tert-butyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-ynyl]hexanethioate
CID 10455282
S-tert-butyl (2R,3R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2-methylhexanethioate
CID 10904553
S-tert-butyl (3S)-3-(1-methylsiletan-1-yl)oxyundecanethioate
CID 10915333
S-tert-butyl (2S,3S)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylnonanethioate
CID 11047431
S-tert-butyl (2R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethyloctadecanethioate
CID 11410001
S-ethyl (2S,3R)-2-methyl-3-trimethylsilyloxydecanethioate
CID 11726914
S-ethyl (3R,5R,7S,9R)-5,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,9-trimethyldecanethioate
CID 132582467

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (2S,3S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylnonanethioate?
The IUPAC name of S-tert-butyl (2S,3S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylnonanethioate (CID 11103159) is S-tert-butyl (2S,3S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylnonanethioate.
What is the SMILES notation for S-tert-butyl (2S,3S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylnonanethioate?
The canonical SMILES for S-tert-butyl (2S,3S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylnonanethioate is C[C@H](C(=O)SC(C)(C)C)[C@H](CCCCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of S-tert-butyl (2S,3S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylnonanethioate?
The InChIKey is RWWABWMRMMFLOB-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H56O3SSi2/c1-21(23(27)30-24(2,3)4)22(29-32(13,14)26(8,9)10)19-17-15-16-18-20-28-31(11,12)25(5,6)7/h21-22H,15-20H2,1-14H3/t21-,22-/m0/s1.
What are the key properties of S-tert-butyl (2S,3S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylnonanethioate?
S-tert-butyl (2S,3S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylnonanethioate has a molecular weight of 504.97 g/mol, XLogP of 9.04, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (2S,3S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylnonanethioate is sourced from PubChem (CID 11103159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).