tert-butyl-[(Z,3R,4S)-2,4-dimethyl-6-phenyl-6-phenylsulfanylhex-5-en-3-yl]oxy-dimethylsilane

C26H38OSSi — CID 11026321

IUPACtert-butyl-[(Z,3R,4S)-2,4-dimethyl-6-phenyl-6-phenylsulfanylhex-5-en-3-yl]oxy-dimethylsilane
SMILESCC(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(\Sc1ccccc1)c1ccccc1
InChIInChI=1S/C26H38OSSi/c1-20(2)25(27-29(7,8)26(4,5)6)21(3)19-24(22-15-11-9-12-16-22)28-23-17-13-10-14-18-23/h9-21,25H,1-8H3/b24-19-/t21-,25+/m0/s1
InChIKeyWTDWBVZPINKZKE-LSSMNVQJSA-N
MW426.74 g/mol
LogP8.50
Rot. Bonds8

About tert-butyl-[(Z,3R,4S)-2,4-dimethyl-6-phenyl-6-phenylsulfanylhex-5-en-3-yl]oxy-dimethylsilane

tert-butyl-[(Z,3R,4S)-2,4-dimethyl-6-phenyl-6-phenylsulfanylhex-5-en-3-yl]oxy-dimethylsilane (PubChem CID 11026321) has the molecular formula C26H38OSSi and a molecular weight of 426.74 g/mol. Its IUPAC name is tert-butyl-[(Z,3R,4S)-2,4-dimethyl-6-phenyl-6-phenylsulfanylhex-5-en-3-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(Z,3R,4S)-2,4-dimethyl-6-phenyl-6-phenylsulfanylhex-5-en-3-yl]oxy-dimethylsilane
PubChem CID11026321
Molecular FormulaC26H38OSSi
Molecular Weight426.74 g/mol
Exact Mass426.24
IUPAC Nametert-butyl-[(Z,3R,4S)-2,4-dimethyl-6-phenyl-6-phenylsulfanylhex-5-en-3-yl]oxy-dimethylsilane
SMILESCC(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(\Sc1ccccc1)c1ccccc1
InChIInChI=1S/C26H38OSSi/c1-20(2)25(27-29(7,8)26(4,5)6)21(3)19-24(22-15-11-9-12-16-22)28-23-17-13-10-14-18-23/h9-21,25H,1-8H3/b24-19-/t21-,25+/m0/s1
InChIKeyWTDWBVZPINKZKE-LSSMNVQJSA-N
XLogP8.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.74
LogP ≤ 58.50
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-[(Z,3R,4S)-2,4-dimethyl-6-phenyl-6-phenylsulfanylhex-5-en-3-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(Z,3R,4S)-2,4-dimethyl-6-phenyl-6-phenylsulfanylhex-5-en-3-yl]oxy-dimethylsilane (CID 11026321) is tert-butyl-[(Z,3R,4S)-2,4-dimethyl-6-phenyl-6-phenylsulfanylhex-5-en-3-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(Z,3R,4S)-2,4-dimethyl-6-phenyl-6-phenylsulfanylhex-5-en-3-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(Z,3R,4S)-2,4-dimethyl-6-phenyl-6-phenylsulfanylhex-5-en-3-yl]oxy-dimethylsilane is CC(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(\Sc1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl-[(Z,3R,4S)-2,4-dimethyl-6-phenyl-6-phenylsulfanylhex-5-en-3-yl]oxy-dimethylsilane?
The InChIKey is WTDWBVZPINKZKE-LSSMNVQJSA-N. The full InChI is InChI=1S/C26H38OSSi/c1-20(2)25(27-29(7,8)26(4,5)6)21(3)19-24(22-15-11-9-12-16-22)28-23-17-13-10-14-18-23/h9-21,25H,1-8H3/b24-19-/t21-,25+/m0/s1.
What are the key properties of tert-butyl-[(Z,3R,4S)-2,4-dimethyl-6-phenyl-6-phenylsulfanylhex-5-en-3-yl]oxy-dimethylsilane?
tert-butyl-[(Z,3R,4S)-2,4-dimethyl-6-phenyl-6-phenylsulfanylhex-5-en-3-yl]oxy-dimethylsilane has a molecular weight of 426.74 g/mol, XLogP of 8.50, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(Z,3R,4S)-2,4-dimethyl-6-phenyl-6-phenylsulfanylhex-5-en-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 11026321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).