tert-butyl-[(3R)-3-(4-tert-butylphenyl)sulfanylpenta-1,4-dien-2-yl]oxy-dimethylsilane

C21H34OSSi — CID 134813804

IUPACtert-butyl-[(3R)-3-(4-tert-butylphenyl)sulfanylpenta-1,4-dien-2-yl]oxy-dimethylsilane
SMILESC=C[C@@H](Sc1ccc(C(C)(C)C)cc1)C(=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34OSSi/c1-11-19(16(2)22-24(9,10)21(6,7)8)23-18-14-12-17(13-15-18)20(3,4)5/h11-15,19H,1-2H2,3-10H3/t19-/m1/s1
InChIKeyXDFVIFVNVACENF-LJQANCHMSA-N
MW362.66 g/mol
LogP7.17
Rot. Bonds6

About tert-butyl-[(3R)-3-(4-tert-butylphenyl)sulfanylpenta-1,4-dien-2-yl]oxy-dimethylsilane

tert-butyl-[(3R)-3-(4-tert-butylphenyl)sulfanylpenta-1,4-dien-2-yl]oxy-dimethylsilane (PubChem CID 134813804) has the molecular formula C21H34OSSi and a molecular weight of 362.66 g/mol. Its IUPAC name is tert-butyl-[(3R)-3-(4-tert-butylphenyl)sulfanylpenta-1,4-dien-2-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(3R)-3-(4-tert-butylphenyl)sulfanylpenta-1,4-dien-2-yl]oxy-dimethylsilane
PubChem CID134813804
Molecular FormulaC21H34OSSi
Molecular Weight362.66 g/mol
Exact Mass362.21
IUPAC Nametert-butyl-[(3R)-3-(4-tert-butylphenyl)sulfanylpenta-1,4-dien-2-yl]oxy-dimethylsilane
SMILESC=C[C@@H](Sc1ccc(C(C)(C)C)cc1)C(=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34OSSi/c1-11-19(16(2)22-24(9,10)21(6,7)8)23-18-14-12-17(13-15-18)20(3,4)5/h11-15,19H,1-2H2,3-10H3/t19-/m1/s1
InChIKeyXDFVIFVNVACENF-LJQANCHMSA-N
XLogP7.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.66
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 tert-butyl-[(3R)-3-(4-tert-butylphenyl)sulfanylpenta-1,4-dien-2-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(3R)-3-(4-tert-butylphenyl)sulfanylpenta-1,4-dien-2-yl]oxy-dimethylsilane (CID 134813804) is tert-butyl-[(3R)-3-(4-tert-butylphenyl)sulfanylpenta-1,4-dien-2-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(3R)-3-(4-tert-butylphenyl)sulfanylpenta-1,4-dien-2-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(3R)-3-(4-tert-butylphenyl)sulfanylpenta-1,4-dien-2-yl]oxy-dimethylsilane is C=C[C@@H](Sc1ccc(C(C)(C)C)cc1)C(=C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(3R)-3-(4-tert-butylphenyl)sulfanylpenta-1,4-dien-2-yl]oxy-dimethylsilane?
The InChIKey is XDFVIFVNVACENF-LJQANCHMSA-N. The full InChI is InChI=1S/C21H34OSSi/c1-11-19(16(2)22-24(9,10)21(6,7)8)23-18-14-12-17(13-15-18)20(3,4)5/h11-15,19H,1-2H2,3-10H3/t19-/m1/s1.
What are the key properties of tert-butyl-[(3R)-3-(4-tert-butylphenyl)sulfanylpenta-1,4-dien-2-yl]oxy-dimethylsilane?
tert-butyl-[(3R)-3-(4-tert-butylphenyl)sulfanylpenta-1,4-dien-2-yl]oxy-dimethylsilane has a molecular weight of 362.66 g/mol, XLogP of 7.17, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R)-3-(4-tert-butylphenyl)sulfanylpenta-1,4-dien-2-yl]oxy-dimethylsilane is sourced from PubChem (CID 134813804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).