tert-butyl-[(2R)-5-ethoxy-2-ethylthiolan-3-yl]oxy-diphenylsilane;(2S)-2-[(2S)-4,4-diethoxybutan-2-yl]thiirane

C34H54O4S2Si — CID 160735381

IUPACtert-butyl-[(2R)-5-ethoxy-2-ethylthiolan-3-yl]oxy-diphenylsilane;(2S)-2-[(2S)-4,4-diethoxybutan-2-yl]thiirane
SMILESCCOC(C[C@H](C)[C@H]1CS1)OCC.CCOC1CC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](CC)S1
InChIInChI=1S/C24H34O2SSi.C10H20O2S/c1-6-22-21(18-23(27-22)25-7-2)26-28(24(3,4)5,19-14-10-8-11-15-19)20-16-12-9-13-17-20;1-4-11-10(12-5-2)6-8(3)9-7-13-9/h8-17,21-23H,6-7,18H2,1-5H3;8-10H,4-7H2,1-3H3/t21?,22-,23?;8-,9+/m10/s1
InChIKeyRUWMMLYZEYYAQT-KGSZPKBZSA-N
MW619.02 g/mol
LogP7.74
Rot. Bonds14

About tert-butyl-[(2R)-5-ethoxy-2-ethylthiolan-3-yl]oxy-diphenylsilane;(2S)-2-[(2S)-4,4-diethoxybutan-2-yl]thiirane

tert-butyl-[(2R)-5-ethoxy-2-ethylthiolan-3-yl]oxy-diphenylsilane;(2S)-2-[(2S)-4,4-diethoxybutan-2-yl]thiirane (PubChem CID 160735381) has the molecular formula C34H54O4S2Si and a molecular weight of 619.02 g/mol. Its IUPAC name is tert-butyl-[(2R)-5-ethoxy-2-ethylthiolan-3-yl]oxy-diphenylsilane;(2S)-2-[(2S)-4,4-diethoxybutan-2-yl]thiirane.

Molecular Properties

Compound Nametert-butyl-[(2R)-5-ethoxy-2-ethylthiolan-3-yl]oxy-diphenylsilane;(2S)-2-[(2S)-4,4-diethoxybutan-2-yl]thiirane
PubChem CID160735381
Molecular FormulaC34H54O4S2Si
Molecular Weight619.02 g/mol
Exact Mass618.32
IUPAC Nametert-butyl-[(2R)-5-ethoxy-2-ethylthiolan-3-yl]oxy-diphenylsilane;(2S)-2-[(2S)-4,4-diethoxybutan-2-yl]thiirane
SMILESCCOC(C[C@H](C)[C@H]1CS1)OCC.CCOC1CC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](CC)S1
InChIInChI=1S/C24H34O2SSi.C10H20O2S/c1-6-22-21(18-23(27-22)25-7-2)26-28(24(3,4)5,19-14-10-8-11-15-19)20-16-12-9-13-17-20;1-4-11-10(12-5-2)6-8(3)9-7-13-9/h8-17,21-23H,6-7,18H2,1-5H3;8-10H,4-7H2,1-3H3/t21?,22-,23?;8-,9+/m10/s1
InChIKeyRUWMMLYZEYYAQT-KGSZPKBZSA-N
XLogP7.74
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.02
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R)-5-ethoxy-2-ethylthiolan-3-yl]oxy-diphenylsilane;(2S)-2-[(2S)-4,4-diethoxybutan-2-yl]thiirane?
The IUPAC name of tert-butyl-[(2R)-5-ethoxy-2-ethylthiolan-3-yl]oxy-diphenylsilane;(2S)-2-[(2S)-4,4-diethoxybutan-2-yl]thiirane (CID 160735381) is tert-butyl-[(2R)-5-ethoxy-2-ethylthiolan-3-yl]oxy-diphenylsilane;(2S)-2-[(2S)-4,4-diethoxybutan-2-yl]thiirane.
What is the SMILES notation for tert-butyl-[(2R)-5-ethoxy-2-ethylthiolan-3-yl]oxy-diphenylsilane;(2S)-2-[(2S)-4,4-diethoxybutan-2-yl]thiirane?
The canonical SMILES for tert-butyl-[(2R)-5-ethoxy-2-ethylthiolan-3-yl]oxy-diphenylsilane;(2S)-2-[(2S)-4,4-diethoxybutan-2-yl]thiirane is CCOC(C[C@H](C)[C@H]1CS1)OCC.CCOC1CC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](CC)S1.
What is the InChIKey of tert-butyl-[(2R)-5-ethoxy-2-ethylthiolan-3-yl]oxy-diphenylsilane;(2S)-2-[(2S)-4,4-diethoxybutan-2-yl]thiirane?
The InChIKey is RUWMMLYZEYYAQT-KGSZPKBZSA-N. The full InChI is InChI=1S/C24H34O2SSi.C10H20O2S/c1-6-22-21(18-23(27-22)25-7-2)26-28(24(3,4)5,19-14-10-8-11-15-19)20-16-12-9-13-17-20;1-4-11-10(12-5-2)6-8(3)9-7-13-9/h8-17,21-23H,6-7,18H2,1-5H3;8-10H,4-7H2,1-3H3/t21?,22-,23?;8-,9+/m10/s1.
What are the key properties of tert-butyl-[(2R)-5-ethoxy-2-ethylthiolan-3-yl]oxy-diphenylsilane;(2S)-2-[(2S)-4,4-diethoxybutan-2-yl]thiirane?
tert-butyl-[(2R)-5-ethoxy-2-ethylthiolan-3-yl]oxy-diphenylsilane;(2S)-2-[(2S)-4,4-diethoxybutan-2-yl]thiirane has a molecular weight of 619.02 g/mol, XLogP of 7.74, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R)-5-ethoxy-2-ethylthiolan-3-yl]oxy-diphenylsilane;(2S)-2-[(2S)-4,4-diethoxybutan-2-yl]thiirane is sourced from PubChem (CID 160735381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).