[(E)-8-(benzenesulfinyl)-6-methyloct-6-en-1-yn-3-yl]oxy-tert-butyl-dimethylsilane

C21H32O2SSi — CID 10090971

IUPAC[(E)-8-(benzenesulfinyl)-6-methyloct-6-en-1-yn-3-yl]oxy-tert-butyl-dimethylsilane
SMILESC#CC(CC/C(C)=C/CS(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H32O2SSi/c1-8-19(23-25(6,7)21(3,4)5)15-14-18(2)16-17-24(22)20-12-10-9-11-13-20/h1,9-13,16,19H,14-15,17H2,2-7H3/b18-16+
InChIKeyMRDYVMZNMHBYMM-FBMGVBCBSA-N
MW376.64 g/mol
LogP5.54
Rot. Bonds8

About [(E)-8-(benzenesulfinyl)-6-methyloct-6-en-1-yn-3-yl]oxy-tert-butyl-dimethylsilane

[(E)-8-(benzenesulfinyl)-6-methyloct-6-en-1-yn-3-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 10090971) has the molecular formula C21H32O2SSi and a molecular weight of 376.64 g/mol. Its IUPAC name is [(E)-8-(benzenesulfinyl)-6-methyloct-6-en-1-yn-3-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(E)-8-(benzenesulfinyl)-6-methyloct-6-en-1-yn-3-yl]oxy-tert-butyl-dimethylsilane
PubChem CID10090971
Molecular FormulaC21H32O2SSi
Molecular Weight376.64 g/mol
Exact Mass376.19
IUPAC Name[(E)-8-(benzenesulfinyl)-6-methyloct-6-en-1-yn-3-yl]oxy-tert-butyl-dimethylsilane
SMILESC#CC(CC/C(C)=C/CS(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H32O2SSi/c1-8-19(23-25(6,7)21(3,4)5)15-14-18(2)16-17-24(22)20-12-10-9-11-13-20/h1,9-13,16,19H,14-15,17H2,2-7H3/b18-16+
InChIKeyMRDYVMZNMHBYMM-FBMGVBCBSA-N
XLogP5.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.64
LogP ≤ 55.54
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-5-(benzenesulfinyl)-2,3-dimethylpent-3-en-2-ol
CID 101222898
tert-butyl-[(3S)-5-[tert-butyl(dimethyl)silyl]oxypent-1-yn-3-yl]oxy-diphenylsilane
CID 155932039
methyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxynona-2,4-dien-8-ynoate
CID 138968407
[(E,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-8-methyl-1-oxo-10-phenyldec-8-en-3-yl] 2,2-dimethylpropanoate
CID 11612588
tert-butyl-[(3S)-6-chlorohex-1-yn-3-yl]oxy-dimethylsilane
CID 71503804
tert-butyl-dimethyl-[(Z,3S)-oct-5-en-1-yn-3-yl]oxysilane
CID 169074612
(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylbut-3-yn-2-ol
CID 11119358
(2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]hex-5-ynoic acid
CID 140540638
tert-butyl-[(Z,6S)-6-methoxy-2-methyloct-2-en-7-ynoxy]-diphenylsilane
CID 53375456
tert-butyl-[(3S)-5-[(4-methoxyphenyl)methoxy]pent-1-yn-3-yl]oxy-dimethylsilane
CID 59913497
tert-butyl-diphenyl-(5-phenylpent-1-yn-3-yloxy)silane
CID 135013582
tert-butyl-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-trimethylsilyloxyhex-5-ynoxy]-diphenylsilane
CID 45258202

Frequently Asked Questions

What is the IUPAC name of [(E)-8-(benzenesulfinyl)-6-methyloct-6-en-1-yn-3-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(E)-8-(benzenesulfinyl)-6-methyloct-6-en-1-yn-3-yl]oxy-tert-butyl-dimethylsilane (CID 10090971) is [(E)-8-(benzenesulfinyl)-6-methyloct-6-en-1-yn-3-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(E)-8-(benzenesulfinyl)-6-methyloct-6-en-1-yn-3-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(E)-8-(benzenesulfinyl)-6-methyloct-6-en-1-yn-3-yl]oxy-tert-butyl-dimethylsilane is C#CC(CC/C(C)=C/CS(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(E)-8-(benzenesulfinyl)-6-methyloct-6-en-1-yn-3-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is MRDYVMZNMHBYMM-FBMGVBCBSA-N. The full InChI is InChI=1S/C21H32O2SSi/c1-8-19(23-25(6,7)21(3,4)5)15-14-18(2)16-17-24(22)20-12-10-9-11-13-20/h1,9-13,16,19H,14-15,17H2,2-7H3/b18-16+.
What are the key properties of [(E)-8-(benzenesulfinyl)-6-methyloct-6-en-1-yn-3-yl]oxy-tert-butyl-dimethylsilane?
[(E)-8-(benzenesulfinyl)-6-methyloct-6-en-1-yn-3-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 376.64 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-8-(benzenesulfinyl)-6-methyloct-6-en-1-yn-3-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10090971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).