S-octyl 2-[tert-butyl(dimethyl)silyl]oxypropanethioate

C17H36O2SSi — CID 101482188

IUPACS-octyl 2-[tert-butyl(dimethyl)silyl]oxypropanethioate
SMILESCCCCCCCCSC(=O)C(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H36O2SSi/c1-8-9-10-11-12-13-14-20-16(18)15(2)19-21(6,7)17(3,4)5/h15H,8-14H2,1-7H3
InChIKeyCXLFXDBVTKKBNW-UHFFFAOYSA-N
MW332.63 g/mol
LogP6.02
Rot. Bonds10

About S-octyl 2-[tert-butyl(dimethyl)silyl]oxypropanethioate

S-octyl 2-[tert-butyl(dimethyl)silyl]oxypropanethioate (PubChem CID 101482188) has the molecular formula C17H36O2SSi and a molecular weight of 332.63 g/mol. Its IUPAC name is S-octyl 2-[tert-butyl(dimethyl)silyl]oxypropanethioate.

Molecular Properties

Compound NameS-octyl 2-[tert-butyl(dimethyl)silyl]oxypropanethioate
PubChem CID101482188
Molecular FormulaC17H36O2SSi
Molecular Weight332.63 g/mol
Exact Mass332.22
IUPAC NameS-octyl 2-[tert-butyl(dimethyl)silyl]oxypropanethioate
SMILESCCCCCCCCSC(=O)C(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H36O2SSi/c1-8-9-10-11-12-13-14-20-16(18)15(2)19-21(6,7)17(3,4)5/h15H,8-14H2,1-7H3
InChIKeyCXLFXDBVTKKBNW-UHFFFAOYSA-N
XLogP6.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.63
LogP ≤ 56.02
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-ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanethioate
CID 10850104
3-[tert-butyl(dimethyl)silyl]oxyoctadecan-2-one
CID 46237114
tert-butyl-dimethyl-tridecan-2-yloxysilane
CID 102272520
tert-butyl-dimethyl-pentadecan-2-yloxysilane
CID 6430239
(2R)-2-[tert-butyl(dimethyl)silyl]oxypropanoic acid
CID 14358757
ethyl 2-[2-[2-[tert-butyl(dimethyl)silyl]oxypropanoyloxy]propanoyloxy]propanoate
CID 10177567
S-ethyl (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanethioate
CID 102374118
S-phenyl (2S)-2-[tert-butyl(dimethyl)silyl]oxypropanethioate
CID 134886996
(2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methyloctan-3-one
CID 102064835
tert-butyl-[(1E,3R,4S,5Z)-5-hexylsulfanyl-4-methyl-1-phenylhepta-1,5-dien-3-yl]oxy-dimethylsilane
CID 102354642
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(8-octylsulfanyloctoxy)propan-1-ol
CID 162458935
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxytetradecanoate
CID 58160475

Frequently Asked Questions

What is the IUPAC name of S-octyl 2-[tert-butyl(dimethyl)silyl]oxypropanethioate?
The IUPAC name of S-octyl 2-[tert-butyl(dimethyl)silyl]oxypropanethioate (CID 101482188) is S-octyl 2-[tert-butyl(dimethyl)silyl]oxypropanethioate.
What is the SMILES notation for S-octyl 2-[tert-butyl(dimethyl)silyl]oxypropanethioate?
The canonical SMILES for S-octyl 2-[tert-butyl(dimethyl)silyl]oxypropanethioate is CCCCCCCCSC(=O)C(C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of S-octyl 2-[tert-butyl(dimethyl)silyl]oxypropanethioate?
The InChIKey is CXLFXDBVTKKBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O2SSi/c1-8-9-10-11-12-13-14-20-16(18)15(2)19-21(6,7)17(3,4)5/h15H,8-14H2,1-7H3.
What are the key properties of S-octyl 2-[tert-butyl(dimethyl)silyl]oxypropanethioate?
S-octyl 2-[tert-butyl(dimethyl)silyl]oxypropanethioate has a molecular weight of 332.63 g/mol, XLogP of 6.02, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-octyl 2-[tert-butyl(dimethyl)silyl]oxypropanethioate is sourced from PubChem (CID 101482188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).