S-[(2R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl] azetidine-1-carbothioate

C14H27NO2SSi — CID 24858454

IUPACS-[(2R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl] azetidine-1-carbothioate
SMILESC=C[C@H](CO[Si](C)(C)C(C)(C)C)SC(=O)N1CCC1
InChIInChI=1S/C14H27NO2SSi/c1-7-12(18-13(16)15-9-8-10-15)11-17-19(5,6)14(2,3)4/h7,12H,1,8-11H2,2-6H3/t12-/m1/s1
InChIKeyXSTKELHVOBSZDX-GFCCVEGCSA-N
MW301.53 g/mol
LogP4.12
Rot. Bonds5

About S-[(2R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl] azetidine-1-carbothioate

S-[(2R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl] azetidine-1-carbothioate (PubChem CID 24858454) has the molecular formula C14H27NO2SSi and a molecular weight of 301.53 g/mol. Its IUPAC name is S-[(2R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl] azetidine-1-carbothioate.

Molecular Properties

Compound NameS-[(2R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl] azetidine-1-carbothioate
PubChem CID24858454
Molecular FormulaC14H27NO2SSi
Molecular Weight301.53 g/mol
Exact Mass301.15
IUPAC NameS-[(2R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl] azetidine-1-carbothioate
SMILESC=C[C@H](CO[Si](C)(C)C(C)(C)C)SC(=O)N1CCC1
InChIInChI=1S/C14H27NO2SSi/c1-7-12(18-13(16)15-9-8-10-15)11-17-19(5,6)14(2,3)4/h7,12H,1,8-11H2,2-6H3/t12-/m1/s1
InChIKeyXSTKELHVOBSZDX-GFCCVEGCSA-N
XLogP4.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.53
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-pyrrolidin-1-ylpent-4-en-1-one
CID 10425603
tert-butyl-[(2S,3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-3,4-dimethylhept-6-enoxy]-dimethylsilane
CID 11102001
[(2R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl] methyl carbonate
CID 102073389
tert-butyl (2S)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]pyrrolidine-1-carboxylate
CID 14808647
ethyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate
CID 11558121
tert-butyl-(2-ethylbut-3-enoxy)-dimethylsilane
CID 86646162
(2S)-1-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-ol
CID 11148647
[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl] carbamate
CID 175506306
[(3S,4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]pent-1-en-3-yl]carbamic acid
CID 87421525
methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enoxypropanoate
CID 140509933
(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybutan-2-one
CID 11672982
(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoic acid
CID 87766399

Frequently Asked Questions

What is the IUPAC name of S-[(2R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl] azetidine-1-carbothioate?
The IUPAC name of S-[(2R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl] azetidine-1-carbothioate (CID 24858454) is S-[(2R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl] azetidine-1-carbothioate.
What is the SMILES notation for S-[(2R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl] azetidine-1-carbothioate?
The canonical SMILES for S-[(2R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl] azetidine-1-carbothioate is C=C[C@H](CO[Si](C)(C)C(C)(C)C)SC(=O)N1CCC1.
What is the InChIKey of S-[(2R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl] azetidine-1-carbothioate?
The InChIKey is XSTKELHVOBSZDX-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H27NO2SSi/c1-7-12(18-13(16)15-9-8-10-15)11-17-19(5,6)14(2,3)4/h7,12H,1,8-11H2,2-6H3/t12-/m1/s1.
What are the key properties of S-[(2R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl] azetidine-1-carbothioate?
S-[(2R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl] azetidine-1-carbothioate has a molecular weight of 301.53 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl] azetidine-1-carbothioate is sourced from PubChem (CID 24858454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).