tert-butyl-[(Z,3R,4S)-2,4-dimethyl-6-phenylsulfanyldodec-5-en-7-yn-3-yl]oxy-dimethylsilane

C26H42OSSi — CID 11091298

IUPACtert-butyl-[(Z,3R,4S)-2,4-dimethyl-6-phenylsulfanyldodec-5-en-7-yn-3-yl]oxy-dimethylsilane
SMILESCCCCC#C/C(=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)Sc1ccccc1
InChIInChI=1S/C26H42OSSi/c1-10-11-12-14-19-24(28-23-17-15-13-16-18-23)20-22(4)25(21(2)3)27-29(8,9)26(5,6)7/h13,15-18,20-22,25H,10-12H2,1-9H3/b24-20-/t22-,25+/m0/s1
InChIKeyZNEWENSGQPLBOI-RPMBAIPLSA-N
MW430.77 g/mol
LogP8.54
Rot. Bonds9

About tert-butyl-[(Z,3R,4S)-2,4-dimethyl-6-phenylsulfanyldodec-5-en-7-yn-3-yl]oxy-dimethylsilane

tert-butyl-[(Z,3R,4S)-2,4-dimethyl-6-phenylsulfanyldodec-5-en-7-yn-3-yl]oxy-dimethylsilane (PubChem CID 11091298) has the molecular formula C26H42OSSi and a molecular weight of 430.77 g/mol. Its IUPAC name is tert-butyl-[(Z,3R,4S)-2,4-dimethyl-6-phenylsulfanyldodec-5-en-7-yn-3-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(Z,3R,4S)-2,4-dimethyl-6-phenylsulfanyldodec-5-en-7-yn-3-yl]oxy-dimethylsilane
PubChem CID11091298
Molecular FormulaC26H42OSSi
Molecular Weight430.77 g/mol
Exact Mass430.27
IUPAC Nametert-butyl-[(Z,3R,4S)-2,4-dimethyl-6-phenylsulfanyldodec-5-en-7-yn-3-yl]oxy-dimethylsilane
SMILESCCCCC#C/C(=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)Sc1ccccc1
InChIInChI=1S/C26H42OSSi/c1-10-11-12-14-19-24(28-23-17-15-13-16-18-23)20-22(4)25(21(2)3)27-29(8,9)26(5,6)7/h13,15-18,20-22,25H,10-12H2,1-9H3/b24-20-/t22-,25+/m0/s1
InChIKeyZNEWENSGQPLBOI-RPMBAIPLSA-N
XLogP8.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.77
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl-[(Z,3R,4S)-2,4-dimethyl-6-phenylsulfanyldodec-5-en-7-yn-3-yl]oxy-dimethylsilane with MolForge

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Related Compounds

3-(t-Butyldi-methylsiloxy)-1-butenyl phenyl sulfide
CID 67779864
(r)-3-(t-Butyldimethylsilanyloxy)butyl phenylsulfide
CID 101617074
tert-butyl-dimethyl-[(E)-4-phenylsulfanylbut-3-enoxy]silane
CID 10637592
[(E)-2,4-dimethyl-5-phenylsulfanylpent-3-enoxy]-trimethylsilane
CID 10946332
tert-butyl-dimethyl-[(Z,2R)-4-phenylsulfanylbut-3-en-2-yl]oxysilane
CID 10990080
tert-butyl-[(Z,3R,4S)-2,4-dimethyl-6-phenyl-6-phenylsulfanylhex-5-en-3-yl]oxy-dimethylsilane
CID 11026321
trimethyl-[(Z)-1-phenylsulfanyl-5-trimethylsilylhex-4-en-2-yl]oxysilane
CID 11068172
Trimethyl-(2-methylidene-6-phenylsulfanyl-4-trimethylsilyloxyhexyl)silane
CID 11132308
[(1R,2S)-5-(benzenesulfonyl)-2-methylcyclohepta-3,5-dien-1-yl]oxy-tert-butyl-dimethylsilane
CID 11660871
3-(t-Butyl-dimethylsiloxy)butyl phenyl sulfide
CID 14807388
tert-butyl-[(Z,3R,4S)-6-(4-tert-butylcyclohexen-1-yl)-2,4-dimethyl-6-phenylsulfanylhex-5-en-3-yl]oxy-dimethylsilane
CID 15040851
[(1R,2R)-5-(benzenesulfonyl)-2-methylcyclohepta-3,5-dien-1-yl]oxy-tert-butyl-dimethylsilane
CID 102254190

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(Z,3R,4S)-2,4-dimethyl-6-phenylsulfanyldodec-5-en-7-yn-3-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(Z,3R,4S)-2,4-dimethyl-6-phenylsulfanyldodec-5-en-7-yn-3-yl]oxy-dimethylsilane (CID 11091298) is tert-butyl-[(Z,3R,4S)-2,4-dimethyl-6-phenylsulfanyldodec-5-en-7-yn-3-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(Z,3R,4S)-2,4-dimethyl-6-phenylsulfanyldodec-5-en-7-yn-3-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(Z,3R,4S)-2,4-dimethyl-6-phenylsulfanyldodec-5-en-7-yn-3-yl]oxy-dimethylsilane is CCCCC#C/C(=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)Sc1ccccc1.
What is the InChIKey of tert-butyl-[(Z,3R,4S)-2,4-dimethyl-6-phenylsulfanyldodec-5-en-7-yn-3-yl]oxy-dimethylsilane?
The InChIKey is ZNEWENSGQPLBOI-RPMBAIPLSA-N. The full InChI is InChI=1S/C26H42OSSi/c1-10-11-12-14-19-24(28-23-17-15-13-16-18-23)20-22(4)25(21(2)3)27-29(8,9)26(5,6)7/h13,15-18,20-22,25H,10-12H2,1-9H3/b24-20-/t22-,25+/m0/s1.
What are the key properties of tert-butyl-[(Z,3R,4S)-2,4-dimethyl-6-phenylsulfanyldodec-5-en-7-yn-3-yl]oxy-dimethylsilane?
tert-butyl-[(Z,3R,4S)-2,4-dimethyl-6-phenylsulfanyldodec-5-en-7-yn-3-yl]oxy-dimethylsilane has a molecular weight of 430.77 g/mol, XLogP of 8.54, 9 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-phenylsulfanyldodec-5-en-7-yn-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 11091298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).