S-tert-butyl (3S)-3-(1-methylsiletan-1-yl)oxyundecanethioate

C19H38O2SSi — CID 10915333

IUPACS-tert-butyl (3S)-3-(1-methylsiletan-1-yl)oxyundecanethioate
SMILESCCCCCCCC[C@@H](CC(=O)SC(C)(C)C)O[Si]1(C)CCC1
InChIInChI=1S/C19H38O2SSi/c1-6-7-8-9-10-11-13-17(21-23(5)14-12-15-23)16-18(20)22-19(2,3)4/h17H,6-16H2,1-5H3/t17-/m0/s1
InChIKeyIFEXMRHSOXOEIM-KRWDZBQOSA-N
MW358.66 g/mol
LogP6.55
Rot. Bonds11

About S-tert-butyl (3S)-3-(1-methylsiletan-1-yl)oxyundecanethioate

S-tert-butyl (3S)-3-(1-methylsiletan-1-yl)oxyundecanethioate (PubChem CID 10915333) has the molecular formula C19H38O2SSi and a molecular weight of 358.66 g/mol. Its IUPAC name is S-tert-butyl (3S)-3-(1-methylsiletan-1-yl)oxyundecanethioate.

Molecular Properties

Compound NameS-tert-butyl (3S)-3-(1-methylsiletan-1-yl)oxyundecanethioate
PubChem CID10915333
Molecular FormulaC19H38O2SSi
Molecular Weight358.66 g/mol
Exact Mass358.24
IUPAC NameS-tert-butyl (3S)-3-(1-methylsiletan-1-yl)oxyundecanethioate
SMILESCCCCCCCC[C@@H](CC(=O)SC(C)(C)C)O[Si]1(C)CCC1
InChIInChI=1S/C19H38O2SSi/c1-6-7-8-9-10-11-13-17(21-23(5)14-12-15-23)16-18(20)22-19(2,3)4/h17H,6-16H2,1-5H3/t17-/m0/s1
InChIKeyIFEXMRHSOXOEIM-KRWDZBQOSA-N
XLogP6.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.66
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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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)-3-trimethylsilyloxyundecanethioate
CID 14970794
Propyl 8-tert-butylsulfanyl-8-oxo-6-trimethylsilyloxyoctanoate
CID 10981696
S-tert-butyl (2S,3S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylnonanethioate
CID 11103159
4-[7-[Tert-butyl(dimethyl)silyl]oxyheptyl]thietan-2-one
CID 11324563
S-ethyl (2S,3R)-2-methyl-3-trimethylsilyloxydecanethioate
CID 11726914

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (3S)-3-(1-methylsiletan-1-yl)oxyundecanethioate?
The IUPAC name of S-tert-butyl (3S)-3-(1-methylsiletan-1-yl)oxyundecanethioate (CID 10915333) is S-tert-butyl (3S)-3-(1-methylsiletan-1-yl)oxyundecanethioate.
What is the SMILES notation for S-tert-butyl (3S)-3-(1-methylsiletan-1-yl)oxyundecanethioate?
The canonical SMILES for S-tert-butyl (3S)-3-(1-methylsiletan-1-yl)oxyundecanethioate is CCCCCCCC[C@@H](CC(=O)SC(C)(C)C)O[Si]1(C)CCC1.
What is the InChIKey of S-tert-butyl (3S)-3-(1-methylsiletan-1-yl)oxyundecanethioate?
The InChIKey is IFEXMRHSOXOEIM-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H38O2SSi/c1-6-7-8-9-10-11-13-17(21-23(5)14-12-15-23)16-18(20)22-19(2,3)4/h17H,6-16H2,1-5H3/t17-/m0/s1.
What are the key properties of S-tert-butyl (3S)-3-(1-methylsiletan-1-yl)oxyundecanethioate?
S-tert-butyl (3S)-3-(1-methylsiletan-1-yl)oxyundecanethioate has a molecular weight of 358.66 g/mol, XLogP of 6.55, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (3S)-3-(1-methylsiletan-1-yl)oxyundecanethioate is sourced from PubChem (CID 10915333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).