(4E)-4-benzylidene-7-phenylsulfanyl-1-trimethylsilylhepta-1,5-diyn-3-ol

C23H24OSSi — CID 10904910

IUPAC(4E)-4-benzylidene-7-phenylsulfanyl-1-trimethylsilylhepta-1,5-diyn-3-ol
SMILESC[Si](C)(C)C#CC(O)/C(C#CCSc1ccccc1)=C/c1ccccc1
InChIInChI=1S/C23H24OSSi/c1-26(2,3)18-16-23(24)21(19-20-11-6-4-7-12-20)13-10-17-25-22-14-8-5-9-15-22/h4-9,11-12,14-15,19,23-24H,17H2,1-3H3/b21-19+
InChIKeyJJMLHBDSSCGBLM-XUTLUUPISA-N
MW376.60 g/mol
LogP5.11
Rot. Bonds4

About (4E)-4-benzylidene-7-phenylsulfanyl-1-trimethylsilylhepta-1,5-diyn-3-ol

(4E)-4-benzylidene-7-phenylsulfanyl-1-trimethylsilylhepta-1,5-diyn-3-ol (PubChem CID 10904910) has the molecular formula C23H24OSSi and a molecular weight of 376.60 g/mol. Its IUPAC name is (4E)-4-benzylidene-7-phenylsulfanyl-1-trimethylsilylhepta-1,5-diyn-3-ol.

Molecular Properties

Compound Name(4E)-4-benzylidene-7-phenylsulfanyl-1-trimethylsilylhepta-1,5-diyn-3-ol
PubChem CID10904910
Molecular FormulaC23H24OSSi
Molecular Weight376.60 g/mol
Exact Mass376.13
IUPAC Name(4E)-4-benzylidene-7-phenylsulfanyl-1-trimethylsilylhepta-1,5-diyn-3-ol
SMILESC[Si](C)(C)C#CC(O)/C(C#CCSc1ccccc1)=C/c1ccccc1
InChIInChI=1S/C23H24OSSi/c1-26(2,3)18-16-23(24)21(19-20-11-6-4-7-12-20)13-10-17-25-22-14-8-5-9-15-22/h4-9,11-12,14-15,19,23-24H,17H2,1-3H3/b21-19+
InChIKeyJJMLHBDSSCGBLM-XUTLUUPISA-N
XLogP5.11
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.60
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(5E)-5-benzylidene-4,11-dimethoxyundeca-2,6-diynyl]sulfanylbenzene
CID 15891796
[(5E)-5-benzylidene-4-ethoxy-11-methoxyundeca-2,6-diynyl]sulfanylbenzene
CID 15891797
[(5E)-5-benzylidene-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-yl] benzoate
CID 11145452
(3R,4S)-3-(phenylsulfanylmethyl)-1-trimethylsilylhept-1-yn-4-ol
CID 101124004
(2R,3R)-1-phenylmethoxy-3-(phenylsulfanylmethyl)-5-trimethylsilylpent-4-yn-2-ol
CID 101124008
6-phenylsulfanylhex-4-yne-1,2-diol
CID 70098018
[(E)-3,4-diphenylbut-3-en-1-ynyl]-trimethylsilane
CID 135024613
(2E)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-yn-1-ol
CID 15891794
(Z,5E)-5-benzylidene-9-trimethylsilylnon-6-en-3,8-diyn-1-ol
CID 11077264
trimethyl-[5-phenyl-3-(2-trimethylsilylethynyl)octa-3,7-dien-1-ynyl]silane
CID 11100223
[(4E)-4-benzylideneoct-1-ynyl]-trimethylsilane
CID 101369380
4-methyl-5-phenylpent-4-en-2-yn-1-ol
CID 91522186

Frequently Asked Questions

What is the IUPAC name of (4E)-4-benzylidene-7-phenylsulfanyl-1-trimethylsilylhepta-1,5-diyn-3-ol?
The IUPAC name of (4E)-4-benzylidene-7-phenylsulfanyl-1-trimethylsilylhepta-1,5-diyn-3-ol (CID 10904910) is (4E)-4-benzylidene-7-phenylsulfanyl-1-trimethylsilylhepta-1,5-diyn-3-ol.
What is the SMILES notation for (4E)-4-benzylidene-7-phenylsulfanyl-1-trimethylsilylhepta-1,5-diyn-3-ol?
The canonical SMILES for (4E)-4-benzylidene-7-phenylsulfanyl-1-trimethylsilylhepta-1,5-diyn-3-ol is C[Si](C)(C)C#CC(O)/C(C#CCSc1ccccc1)=C/c1ccccc1.
What is the InChIKey of (4E)-4-benzylidene-7-phenylsulfanyl-1-trimethylsilylhepta-1,5-diyn-3-ol?
The InChIKey is JJMLHBDSSCGBLM-XUTLUUPISA-N. The full InChI is InChI=1S/C23H24OSSi/c1-26(2,3)18-16-23(24)21(19-20-11-6-4-7-12-20)13-10-17-25-22-14-8-5-9-15-22/h4-9,11-12,14-15,19,23-24H,17H2,1-3H3/b21-19+.
What are the key properties of (4E)-4-benzylidene-7-phenylsulfanyl-1-trimethylsilylhepta-1,5-diyn-3-ol?
(4E)-4-benzylidene-7-phenylsulfanyl-1-trimethylsilylhepta-1,5-diyn-3-ol has a molecular weight of 376.60 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-benzylidene-7-phenylsulfanyl-1-trimethylsilylhepta-1,5-diyn-3-ol is sourced from PubChem (CID 10904910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).