tert-butyl-[[(2S)-5-methyl-4-phenylsulfanyloxolan-2-yl]methyl]-diphenylsilane

C28H34OSSi — CID 70795385

IUPACtert-butyl-[[(2S)-5-methyl-4-phenylsulfanyloxolan-2-yl]methyl]-diphenylsilane
SMILESCC1O[C@H](C[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1Sc1ccccc1
InChIInChI=1S/C28H34OSSi/c1-22-27(30-24-14-8-5-9-15-24)20-23(29-22)21-31(28(2,3)4,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,22-23,27H,20-21H2,1-4H3/t22?,23-,27?/m0/s1
InChIKeyBORDDUMRVJRIMW-CPXZFZLSSA-N
MW446.73 g/mol
LogP6.39
Rot. Bonds6

About tert-butyl-[[(2S)-5-methyl-4-phenylsulfanyloxolan-2-yl]methyl]-diphenylsilane

tert-butyl-[[(2S)-5-methyl-4-phenylsulfanyloxolan-2-yl]methyl]-diphenylsilane (PubChem CID 70795385) has the molecular formula C28H34OSSi and a molecular weight of 446.73 g/mol. Its IUPAC name is tert-butyl-[[(2S)-5-methyl-4-phenylsulfanyloxolan-2-yl]methyl]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[[(2S)-5-methyl-4-phenylsulfanyloxolan-2-yl]methyl]-diphenylsilane
PubChem CID70795385
Molecular FormulaC28H34OSSi
Molecular Weight446.73 g/mol
Exact Mass446.21
IUPAC Nametert-butyl-[[(2S)-5-methyl-4-phenylsulfanyloxolan-2-yl]methyl]-diphenylsilane
SMILESCC1O[C@H](C[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1Sc1ccccc1
InChIInChI=1S/C28H34OSSi/c1-22-27(30-24-14-8-5-9-15-24)20-23(29-22)21-31(28(2,3)4,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,22-23,27H,20-21H2,1-4H3/t22?,23-,27?/m0/s1
InChIKeyBORDDUMRVJRIMW-CPXZFZLSSA-N
XLogP6.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.73
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 tert-butyl-[[(2S)-5-methyl-4-phenylsulfanyloxolan-2-yl]methyl]-diphenylsilane?
The IUPAC name of tert-butyl-[[(2S)-5-methyl-4-phenylsulfanyloxolan-2-yl]methyl]-diphenylsilane (CID 70795385) is tert-butyl-[[(2S)-5-methyl-4-phenylsulfanyloxolan-2-yl]methyl]-diphenylsilane.
What is the SMILES notation for tert-butyl-[[(2S)-5-methyl-4-phenylsulfanyloxolan-2-yl]methyl]-diphenylsilane?
The canonical SMILES for tert-butyl-[[(2S)-5-methyl-4-phenylsulfanyloxolan-2-yl]methyl]-diphenylsilane is CC1O[C@H](C[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1Sc1ccccc1.
What is the InChIKey of tert-butyl-[[(2S)-5-methyl-4-phenylsulfanyloxolan-2-yl]methyl]-diphenylsilane?
The InChIKey is BORDDUMRVJRIMW-CPXZFZLSSA-N. The full InChI is InChI=1S/C28H34OSSi/c1-22-27(30-24-14-8-5-9-15-24)20-23(29-22)21-31(28(2,3)4,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,22-23,27H,20-21H2,1-4H3/t22?,23-,27?/m0/s1.
What are the key properties of tert-butyl-[[(2S)-5-methyl-4-phenylsulfanyloxolan-2-yl]methyl]-diphenylsilane?
tert-butyl-[[(2S)-5-methyl-4-phenylsulfanyloxolan-2-yl]methyl]-diphenylsilane has a molecular weight of 446.73 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(2S)-5-methyl-4-phenylsulfanyloxolan-2-yl]methyl]-diphenylsilane is sourced from PubChem (CID 70795385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).