tert-butyl-[(E)-4-methyl-1-phenyl-3-phenylsulfanylhex-4-enoxy]-diphenylsilane

C35H40OSSi — CID 135049507

IUPACtert-butyl-[(E)-4-methyl-1-phenyl-3-phenylsulfanylhex-4-enoxy]-diphenylsilane
SMILESC/C=C(\C)C(CC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1ccccc1)Sc1ccccc1
InChIInChI=1S/C35H40OSSi/c1-6-28(2)34(37-30-21-13-8-14-22-30)27-33(29-19-11-7-12-20-29)36-38(35(3,4)5,31-23-15-9-16-24-31)32-25-17-10-18-26-32/h6-26,33-34H,27H2,1-5H3/b28-6+
InChIKeyWOFBGKLJNZOHQS-LYOATTTOSA-N
MW536.86 g/mol
LogP8.82
Rot. Bonds10

About tert-butyl-[(E)-4-methyl-1-phenyl-3-phenylsulfanylhex-4-enoxy]-diphenylsilane

tert-butyl-[(E)-4-methyl-1-phenyl-3-phenylsulfanylhex-4-enoxy]-diphenylsilane (PubChem CID 135049507) has the molecular formula C35H40OSSi and a molecular weight of 536.86 g/mol. Its IUPAC name is tert-butyl-[(E)-4-methyl-1-phenyl-3-phenylsulfanylhex-4-enoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(E)-4-methyl-1-phenyl-3-phenylsulfanylhex-4-enoxy]-diphenylsilane
PubChem CID135049507
Molecular FormulaC35H40OSSi
Molecular Weight536.86 g/mol
Exact Mass536.26
IUPAC Nametert-butyl-[(E)-4-methyl-1-phenyl-3-phenylsulfanylhex-4-enoxy]-diphenylsilane
SMILESC/C=C(\C)C(CC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1ccccc1)Sc1ccccc1
InChIInChI=1S/C35H40OSSi/c1-6-28(2)34(37-30-21-13-8-14-22-30)27-33(29-19-11-7-12-20-29)36-38(35(3,4)5,31-23-15-9-16-24-31)32-25-17-10-18-26-32/h6-26,33-34H,27H2,1-5H3/b28-6+
InChIKeyWOFBGKLJNZOHQS-LYOATTTOSA-N
XLogP8.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.86
LogP ≤ 58.82
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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Related Compounds

(1S,2S)-1,2-diphenyl-2-phenylsulfanylethanol
CID 10935675
2,2-Bis(phenylsulfanyl)ethyl-dimethyl-(1-phenylhex-5-en-3-yloxy)silane
CID 10719457
(1R,2R)-1,2-diphenyl-2-phenylsulfanylethanol
CID 12086556
1,2-Diphenyl-2-phenylsulfanylethanol
CID 12406260
(1R)-2-[N-[tert-butyl(diphenyl)silyl]-S-phenylsulfonimidoyl]-1-phenylethanol
CID 25038743
(1S)-2-[N-[tert-butyl(diphenyl)silyl]-S-phenylsulfonimidoyl]-1-phenylethanol
CID 25038744
Tert-butyl-dimethyl-[2-(4-methylphenyl)sulfinyl-1-phenylethoxy]silane
CID 73112372
[3-Benzyl-4,4-bis(phenylsulfanyl)butoxy]-triphenylsilane
CID 86034066
dimethyl-phenyl-[(3S,4S,5S)-5-phenyl-4-phenylsulfanyloxolan-3-yl]silane
CID 101700250
tert-butyl-diphenyl-[(E,1R)-1-phenyl-5-phenylsulfanylhex-3-enoxy]silane
CID 101917497
Tert-butyl-[2-(4-methylphenyl)sulfinyl-1-phenylethoxy]-diphenylsilane
CID 134878629
tert-butyl-[(1R,2R)-2-ethylsulfanyl-2-(4-methylphenyl)-1-phenylethoxy]-dimethylsilane
CID 134929228

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E)-4-methyl-1-phenyl-3-phenylsulfanylhex-4-enoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[(E)-4-methyl-1-phenyl-3-phenylsulfanylhex-4-enoxy]-diphenylsilane (CID 135049507) is tert-butyl-[(E)-4-methyl-1-phenyl-3-phenylsulfanylhex-4-enoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(E)-4-methyl-1-phenyl-3-phenylsulfanylhex-4-enoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[(E)-4-methyl-1-phenyl-3-phenylsulfanylhex-4-enoxy]-diphenylsilane is C/C=C(\C)C(CC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1ccccc1)Sc1ccccc1.
What is the InChIKey of tert-butyl-[(E)-4-methyl-1-phenyl-3-phenylsulfanylhex-4-enoxy]-diphenylsilane?
The InChIKey is WOFBGKLJNZOHQS-LYOATTTOSA-N. The full InChI is InChI=1S/C35H40OSSi/c1-6-28(2)34(37-30-21-13-8-14-22-30)27-33(29-19-11-7-12-20-29)36-38(35(3,4)5,31-23-15-9-16-24-31)32-25-17-10-18-26-32/h6-26,33-34H,27H2,1-5H3/b28-6+.
What are the key properties of tert-butyl-[(E)-4-methyl-1-phenyl-3-phenylsulfanylhex-4-enoxy]-diphenylsilane?
tert-butyl-[(E)-4-methyl-1-phenyl-3-phenylsulfanylhex-4-enoxy]-diphenylsilane has a molecular weight of 536.86 g/mol, XLogP of 8.82, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E)-4-methyl-1-phenyl-3-phenylsulfanylhex-4-enoxy]-diphenylsilane is sourced from PubChem (CID 135049507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).