[(2S)-1-benzylsulfanylbut-3-en-2-yl]oxy-tert-butyl-diphenylsilane

C27H32OSSi — CID 157451420

IUPAC[(2S)-1-benzylsulfanylbut-3-en-2-yl]oxy-tert-butyl-diphenylsilane
SMILESC=C[C@@H](CSCc1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H32OSSi/c1-5-24(22-29-21-23-15-9-6-10-16-23)28-30(27(2,3)4,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h5-20,24H,1,21-22H2,2-4H3/t24-/m0/s1
InChIKeySIVSVPMWBCTYJM-DEOSSOPVSA-N
MW432.71 g/mol
LogP6.05
Rot. Bonds9

About [(2S)-1-benzylsulfanylbut-3-en-2-yl]oxy-tert-butyl-diphenylsilane

[(2S)-1-benzylsulfanylbut-3-en-2-yl]oxy-tert-butyl-diphenylsilane (PubChem CID 157451420) has the molecular formula C27H32OSSi and a molecular weight of 432.71 g/mol. Its IUPAC name is [(2S)-1-benzylsulfanylbut-3-en-2-yl]oxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(2S)-1-benzylsulfanylbut-3-en-2-yl]oxy-tert-butyl-diphenylsilane
PubChem CID157451420
Molecular FormulaC27H32OSSi
Molecular Weight432.71 g/mol
Exact Mass432.19
IUPAC Name[(2S)-1-benzylsulfanylbut-3-en-2-yl]oxy-tert-butyl-diphenylsilane
SMILESC=C[C@@H](CSCc1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H32OSSi/c1-5-24(22-29-21-23-15-9-6-10-16-23)28-30(27(2,3)4,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h5-20,24H,1,21-22H2,2-4H3/t24-/m0/s1
InChIKeySIVSVPMWBCTYJM-DEOSSOPVSA-N
XLogP6.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.71
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-benzylsulfanylbut-3-en-2-yl]oxy-tert-butyl-diphenylsilane?
The IUPAC name of [(2S)-1-benzylsulfanylbut-3-en-2-yl]oxy-tert-butyl-diphenylsilane (CID 157451420) is [(2S)-1-benzylsulfanylbut-3-en-2-yl]oxy-tert-butyl-diphenylsilane.
What is the SMILES notation for [(2S)-1-benzylsulfanylbut-3-en-2-yl]oxy-tert-butyl-diphenylsilane?
The canonical SMILES for [(2S)-1-benzylsulfanylbut-3-en-2-yl]oxy-tert-butyl-diphenylsilane is C=C[C@@H](CSCc1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(2S)-1-benzylsulfanylbut-3-en-2-yl]oxy-tert-butyl-diphenylsilane?
The InChIKey is SIVSVPMWBCTYJM-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H32OSSi/c1-5-24(22-29-21-23-15-9-6-10-16-23)28-30(27(2,3)4,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h5-20,24H,1,21-22H2,2-4H3/t24-/m0/s1.
What are the key properties of [(2S)-1-benzylsulfanylbut-3-en-2-yl]oxy-tert-butyl-diphenylsilane?
[(2S)-1-benzylsulfanylbut-3-en-2-yl]oxy-tert-butyl-diphenylsilane has a molecular weight of 432.71 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-benzylsulfanylbut-3-en-2-yl]oxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 157451420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).