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

C26H28O2S — CID 15891796

IUPAC[(5E)-5-benzylidene-4,11-dimethoxyundeca-2,6-diynyl]sulfanylbenzene
SMILESCOCCCCC#C/C(=C\c1ccccc1)C(C#CCSc1ccccc1)OC
InChIInChI=1S/C26H28O2S/c1-27-20-12-4-3-9-16-24(22-23-14-7-5-8-15-23)26(28-2)19-13-21-29-25-17-10-6-11-18-25/h5-8,10-11,14-15,17-18,22,26H,3-4,12,20-21H2,1-2H3/b24-22+
InChIKeyDLHFNGTUOTVLRX-ZNTNEXAZSA-N
MW404.58 g/mol
LogP5.70
Rot. Bonds9

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

[(5E)-5-benzylidene-4,11-dimethoxyundeca-2,6-diynyl]sulfanylbenzene (PubChem CID 15891796) has the molecular formula C26H28O2S and a molecular weight of 404.58 g/mol. Its IUPAC name is [(5E)-5-benzylidene-4,11-dimethoxyundeca-2,6-diynyl]sulfanylbenzene.

Molecular Properties

Compound Name[(5E)-5-benzylidene-4,11-dimethoxyundeca-2,6-diynyl]sulfanylbenzene
PubChem CID15891796
Molecular FormulaC26H28O2S
Molecular Weight404.58 g/mol
Exact Mass404.18
IUPAC Name[(5E)-5-benzylidene-4,11-dimethoxyundeca-2,6-diynyl]sulfanylbenzene
SMILESCOCCCCC#C/C(=C\c1ccccc1)C(C#CCSc1ccccc1)OC
InChIInChI=1S/C26H28O2S/c1-27-20-12-4-3-9-16-24(22-23-14-7-5-8-15-23)26(28-2)19-13-21-29-25-17-10-6-11-18-25/h5-8,10-11,14-15,17-18,22,26H,3-4,12,20-21H2,1-2H3/b24-22+
InChIKeyDLHFNGTUOTVLRX-ZNTNEXAZSA-N
XLogP5.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.58
LogP ≤ 55.70
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-ethoxy-11-methoxyundeca-2,6-diynyl]sulfanylbenzene
CID 15891797
[(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
(5-methoxy-1-phenylsulfanylpentyl)sulfanylbenzene
CID 102321869
1-methoxyoct-2-ynylsulfanylbenzene
CID 10800593
N-(3-methoxypropyl)-3-phenylsulfanylpropanamide
CID 3138314

Frequently Asked Questions

What is the IUPAC name of [(5E)-5-benzylidene-4,11-dimethoxyundeca-2,6-diynyl]sulfanylbenzene?
The IUPAC name of [(5E)-5-benzylidene-4,11-dimethoxyundeca-2,6-diynyl]sulfanylbenzene (CID 15891796) is [(5E)-5-benzylidene-4,11-dimethoxyundeca-2,6-diynyl]sulfanylbenzene.
What is the SMILES notation for [(5E)-5-benzylidene-4,11-dimethoxyundeca-2,6-diynyl]sulfanylbenzene?
The canonical SMILES for [(5E)-5-benzylidene-4,11-dimethoxyundeca-2,6-diynyl]sulfanylbenzene is COCCCCC#C/C(=C\c1ccccc1)C(C#CCSc1ccccc1)OC.
What is the InChIKey of [(5E)-5-benzylidene-4,11-dimethoxyundeca-2,6-diynyl]sulfanylbenzene?
The InChIKey is DLHFNGTUOTVLRX-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H28O2S/c1-27-20-12-4-3-9-16-24(22-23-14-7-5-8-15-23)26(28-2)19-13-21-29-25-17-10-6-11-18-25/h5-8,10-11,14-15,17-18,22,26H,3-4,12,20-21H2,1-2H3/b24-22+.
What are the key properties of [(5E)-5-benzylidene-4,11-dimethoxyundeca-2,6-diynyl]sulfanylbenzene?
[(5E)-5-benzylidene-4,11-dimethoxyundeca-2,6-diynyl]sulfanylbenzene has a molecular weight of 404.58 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E)-5-benzylidene-4,11-dimethoxyundeca-2,6-diynyl]sulfanylbenzene is sourced from PubChem (CID 15891796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).