[(2R,3S)-5-benzylsulfanyl-3-[tert-butyl(diphenyl)silyl]oxythiolan-2-yl]methyl acetate

C30H36O3S2Si — CID 153333202

IUPAC[(2R,3S)-5-benzylsulfanyl-3-[tert-butyl(diphenyl)silyl]oxythiolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1SC(SCc2ccccc2)C[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H36O3S2Si/c1-23(31)32-21-28-27(20-29(35-28)34-22-24-14-8-5-9-15-24)33-36(30(2,3)4,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,27-29H,20-22H2,1-4H3/t27-,28+,29?/m0/s1
InChIKeyVGDCKLPVJPVXSI-POZJPKTBSA-N
MW536.84 g/mol
LogP6.26
Rot. Bonds9

About [(2R,3S)-5-benzylsulfanyl-3-[tert-butyl(diphenyl)silyl]oxythiolan-2-yl]methyl acetate

[(2R,3S)-5-benzylsulfanyl-3-[tert-butyl(diphenyl)silyl]oxythiolan-2-yl]methyl acetate (PubChem CID 153333202) has the molecular formula C30H36O3S2Si and a molecular weight of 536.84 g/mol. Its IUPAC name is [(2R,3S)-5-benzylsulfanyl-3-[tert-butyl(diphenyl)silyl]oxythiolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S)-5-benzylsulfanyl-3-[tert-butyl(diphenyl)silyl]oxythiolan-2-yl]methyl acetate
PubChem CID153333202
Molecular FormulaC30H36O3S2Si
Molecular Weight536.84 g/mol
Exact Mass536.19
IUPAC Name[(2R,3S)-5-benzylsulfanyl-3-[tert-butyl(diphenyl)silyl]oxythiolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1SC(SCc2ccccc2)C[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H36O3S2Si/c1-23(31)32-21-28-27(20-29(35-28)34-22-24-14-8-5-9-15-24)33-36(30(2,3)4,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,27-29H,20-22H2,1-4H3/t27-,28+,29?/m0/s1
InChIKeyVGDCKLPVJPVXSI-POZJPKTBSA-N
XLogP6.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.84
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-5-benzylsulfanyl-3-[tert-butyl(diphenyl)silyl]oxythiolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S)-5-benzylsulfanyl-3-[tert-butyl(diphenyl)silyl]oxythiolan-2-yl]methyl acetate (CID 153333202) is [(2R,3S)-5-benzylsulfanyl-3-[tert-butyl(diphenyl)silyl]oxythiolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S)-5-benzylsulfanyl-3-[tert-butyl(diphenyl)silyl]oxythiolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S)-5-benzylsulfanyl-3-[tert-butyl(diphenyl)silyl]oxythiolan-2-yl]methyl acetate is CC(=O)OC[C@H]1SC(SCc2ccccc2)C[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(2R,3S)-5-benzylsulfanyl-3-[tert-butyl(diphenyl)silyl]oxythiolan-2-yl]methyl acetate?
The InChIKey is VGDCKLPVJPVXSI-POZJPKTBSA-N. The full InChI is InChI=1S/C30H36O3S2Si/c1-23(31)32-21-28-27(20-29(35-28)34-22-24-14-8-5-9-15-24)33-36(30(2,3)4,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,27-29H,20-22H2,1-4H3/t27-,28+,29?/m0/s1.
What are the key properties of [(2R,3S)-5-benzylsulfanyl-3-[tert-butyl(diphenyl)silyl]oxythiolan-2-yl]methyl acetate?
[(2R,3S)-5-benzylsulfanyl-3-[tert-butyl(diphenyl)silyl]oxythiolan-2-yl]methyl acetate has a molecular weight of 536.84 g/mol, XLogP of 6.26, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-5-benzylsulfanyl-3-[tert-butyl(diphenyl)silyl]oxythiolan-2-yl]methyl acetate is sourced from PubChem (CID 153333202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).