[(5E)-5-benzylidene-4-ethoxy-11-methoxyundeca-2,6-diynyl]sulfanylbenzene

C27H30O2S — CID 15891797

IUPAC[(5E)-5-benzylidene-4-ethoxy-11-methoxyundeca-2,6-diynyl]sulfanylbenzene
SMILESCCOC(C#CCSc1ccccc1)/C(C#CCCCCOC)=C/c1ccccc1
InChIInChI=1S/C27H30O2S/c1-3-29-27(20-14-22-30-26-18-11-7-12-19-26)25(17-10-4-5-13-21-28-2)23-24-15-8-6-9-16-24/h6-9,11-12,15-16,18-19,23,27H,3-5,13,21-22H2,1-2H3/b25-23+
InChIKeyCRWQLEJZYQCVIA-WJTDDFOZSA-N
MW418.60 g/mol
LogP6.09
Rot. Bonds10

About [(5E)-5-benzylidene-4-ethoxy-11-methoxyundeca-2,6-diynyl]sulfanylbenzene

[(5E)-5-benzylidene-4-ethoxy-11-methoxyundeca-2,6-diynyl]sulfanylbenzene (PubChem CID 15891797) has the molecular formula C27H30O2S and a molecular weight of 418.60 g/mol. Its IUPAC name is [(5E)-5-benzylidene-4-ethoxy-11-methoxyundeca-2,6-diynyl]sulfanylbenzene.

Molecular Properties

Compound Name[(5E)-5-benzylidene-4-ethoxy-11-methoxyundeca-2,6-diynyl]sulfanylbenzene
PubChem CID15891797
Molecular FormulaC27H30O2S
Molecular Weight418.60 g/mol
Exact Mass418.20
IUPAC Name[(5E)-5-benzylidene-4-ethoxy-11-methoxyundeca-2,6-diynyl]sulfanylbenzene
SMILESCCOC(C#CCSc1ccccc1)/C(C#CCCCCOC)=C/c1ccccc1
InChIInChI=1S/C27H30O2S/c1-3-29-27(20-14-22-30-26-18-11-7-12-19-26)25(17-10-4-5-13-21-28-2)23-24-15-8-6-9-16-24/h6-9,11-12,15-16,18-19,23,27H,3-5,13,21-22H2,1-2H3/b25-23+
InChIKeyCRWQLEJZYQCVIA-WJTDDFOZSA-N
XLogP6.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.60
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-yl] benzoate
CID 11145452
(2E)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-yn-1-ol
CID 15891794
[(5E)-5-[[2-(acetylsulfanylmethyl)phenyl]methylidene]-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-yl] acetate
CID 11005844
[(2Z)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-ynyl] acetate
CID 100960434
(4E)-4-benzylidene-7-phenylsulfanyl-1-trimethylsilylhepta-1,5-diyn-3-ol
CID 10904910
(4E)-10-methoxy-1-phenyl-4-[[2-(sulfanylmethyl)phenyl]methylidene]deca-1,5-diyn-3-ol
CID 10883666
2-benzylidene-4-methoxybutanoic acid
CID 150039493
10-methoxydec-2-ynoic acid
CID 134919071
(2E)-2-benzylidene-N-(4-methoxybutyl)butanamide
CID 110617152
(5-methoxy-1-phenylsulfanylpentyl)sulfanylbenzene
CID 102321869
1-methoxyoct-2-ynylsulfanylbenzene
CID 10800593

Frequently Asked Questions

What is the IUPAC name of [(5E)-5-benzylidene-4-ethoxy-11-methoxyundeca-2,6-diynyl]sulfanylbenzene?
The IUPAC name of [(5E)-5-benzylidene-4-ethoxy-11-methoxyundeca-2,6-diynyl]sulfanylbenzene (CID 15891797) is [(5E)-5-benzylidene-4-ethoxy-11-methoxyundeca-2,6-diynyl]sulfanylbenzene.
What is the SMILES notation for [(5E)-5-benzylidene-4-ethoxy-11-methoxyundeca-2,6-diynyl]sulfanylbenzene?
The canonical SMILES for [(5E)-5-benzylidene-4-ethoxy-11-methoxyundeca-2,6-diynyl]sulfanylbenzene is CCOC(C#CCSc1ccccc1)/C(C#CCCCCOC)=C/c1ccccc1.
What is the InChIKey of [(5E)-5-benzylidene-4-ethoxy-11-methoxyundeca-2,6-diynyl]sulfanylbenzene?
The InChIKey is CRWQLEJZYQCVIA-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H30O2S/c1-3-29-27(20-14-22-30-26-18-11-7-12-19-26)25(17-10-4-5-13-21-28-2)23-24-15-8-6-9-16-24/h6-9,11-12,15-16,18-19,23,27H,3-5,13,21-22H2,1-2H3/b25-23+.
What are the key properties of [(5E)-5-benzylidene-4-ethoxy-11-methoxyundeca-2,6-diynyl]sulfanylbenzene?
[(5E)-5-benzylidene-4-ethoxy-11-methoxyundeca-2,6-diynyl]sulfanylbenzene has a molecular weight of 418.60 g/mol, XLogP of 6.09, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E)-5-benzylidene-4-ethoxy-11-methoxyundeca-2,6-diynyl]sulfanylbenzene is sourced from PubChem (CID 15891797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).