S-ethyl (3S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctanethioate

C16H34O3SSi — CID 11078175

IUPACS-ethyl (3S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctanethioate
SMILESCCSC(=O)C[C@@H](O)CCC[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H34O3SSi/c1-8-20-15(18)12-14(17)11-9-10-13(2)19-21(6,7)16(3,4)5/h13-14,17H,8-12H2,1-7H3/t13-,14+/m1/s1
InChIKeySEXSTBGGJORQIT-KGLIPLIRSA-N
MW334.60 g/mol
LogP4.60
Rot. Bonds9

About S-ethyl (3S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctanethioate

S-ethyl (3S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctanethioate (PubChem CID 11078175) has the molecular formula C16H34O3SSi and a molecular weight of 334.60 g/mol. Its IUPAC name is S-ethyl (3S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctanethioate.

Molecular Properties

Compound NameS-ethyl (3S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctanethioate
PubChem CID11078175
Molecular FormulaC16H34O3SSi
Molecular Weight334.60 g/mol
Exact Mass334.20
IUPAC NameS-ethyl (3S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctanethioate
SMILESCCSC(=O)C[C@@H](O)CCC[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H34O3SSi/c1-8-20-15(18)12-14(17)11-9-10-13(2)19-21(6,7)16(3,4)5/h13-14,17H,8-12H2,1-7H3/t13-,14+/m1/s1
InChIKeySEXSTBGGJORQIT-KGLIPLIRSA-N
XLogP4.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.60
LogP ≤ 54.60
H-Bond Donors ≤ 51
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

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
(5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylsulfanyldocosanoic acid
CID 57154570
5-[Tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylsulfanyldocosanoic acid
CID 76484479
S-tert-butyl (2S,3S)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylnonanethioate
CID 11047431
S-ethyl (3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctanethioate
CID 21670467

Frequently Asked Questions

What is the IUPAC name of S-ethyl (3S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctanethioate?
The IUPAC name of S-ethyl (3S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctanethioate (CID 11078175) is S-ethyl (3S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctanethioate.
What is the SMILES notation for S-ethyl (3S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctanethioate?
The canonical SMILES for S-ethyl (3S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctanethioate is CCSC(=O)C[C@@H](O)CCC[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of S-ethyl (3S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctanethioate?
The InChIKey is SEXSTBGGJORQIT-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H34O3SSi/c1-8-20-15(18)12-14(17)11-9-10-13(2)19-21(6,7)16(3,4)5/h13-14,17H,8-12H2,1-7H3/t13-,14+/m1/s1.
What are the key properties of S-ethyl (3S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctanethioate?
S-ethyl (3S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctanethioate has a molecular weight of 334.60 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (3S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctanethioate is sourced from PubChem (CID 11078175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).