(2E)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-yn-1-ol

C25H26O2S — CID 15891794

IUPAC(2E)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-yn-1-ol
SMILESCOCCCCC#C/C(=C\C#CCSc1ccccc1)C(O)c1ccccc1
InChIInChI=1S/C25H26O2S/c1-27-20-12-3-2-6-14-23(25(26)22-15-7-4-8-16-22)17-11-13-21-28-24-18-9-5-10-19-24/h4-5,7-10,15-19,25-26H,2-3,12,20-21H2,1H3/b23-17+
InChIKeyDNRAZMVGSJDTOH-HAVVHWLPSA-N
MW390.55 g/mol
LogP5.26
Rot. Bonds8

About (2E)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-yn-1-ol

(2E)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-yn-1-ol (PubChem CID 15891794) has the molecular formula C25H26O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is (2E)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-yn-1-ol.

Molecular Properties

Compound Name(2E)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-yn-1-ol
PubChem CID15891794
Molecular FormulaC25H26O2S
Molecular Weight390.55 g/mol
Exact Mass390.17
IUPAC Name(2E)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-yn-1-ol
SMILESCOCCCCC#C/C(=C\C#CCSc1ccccc1)C(O)c1ccccc1
InChIInChI=1S/C25H26O2S/c1-27-20-12-3-2-6-14-23(25(26)22-15-7-4-8-16-22)17-11-13-21-28-24-18-9-5-10-19-24/h4-5,7-10,15-19,25-26H,2-3,12,20-21H2,1H3/b23-17+
InChIKeyDNRAZMVGSJDTOH-HAVVHWLPSA-N
XLogP5.26
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.55
LogP ≤ 55.26
H-Bond Donors ≤ 51
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

[(2Z)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-ynyl] acetate
CID 100960434
[(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
[(5E)-5-[[2-(acetylsulfanylmethyl)phenyl]methylidene]-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-yl] acetate
CID 11005844
(4E)-10-methoxy-1-phenyl-4-[[2-(sulfanylmethyl)phenyl]methylidene]deca-1,5-diyn-3-ol
CID 10883666
1-hydroxy-5-methoxy-1-phenylpentan-2-one
CID 103458057
(5-methoxy-1-phenylsulfanylpentyl)sulfanylbenzene
CID 102321869
(4E)-4-benzylidene-7-phenylsulfanyl-1-trimethylsilylhepta-1,5-diyn-3-ol
CID 10904910
5-methoxy-N-methyl-1-phenylsulfanylpentan-2-amine
CID 115646803
10-methoxydec-2-ynoic acid
CID 134919071
tert-butyl-dimethyl-(9-phenylsulfanylnon-5-ynoxy)silane
CID 134977248

Frequently Asked Questions

What is the IUPAC name of (2E)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-yn-1-ol?
The IUPAC name of (2E)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-yn-1-ol (CID 15891794) is (2E)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-yn-1-ol.
What is the SMILES notation for (2E)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-yn-1-ol?
The canonical SMILES for (2E)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-yn-1-ol is COCCCCC#C/C(=C\C#CCSc1ccccc1)C(O)c1ccccc1.
What is the InChIKey of (2E)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-yn-1-ol?
The InChIKey is DNRAZMVGSJDTOH-HAVVHWLPSA-N. The full InChI is InChI=1S/C25H26O2S/c1-27-20-12-3-2-6-14-23(25(26)22-15-7-4-8-16-22)17-11-13-21-28-24-18-9-5-10-19-24/h4-5,7-10,15-19,25-26H,2-3,12,20-21H2,1H3/b23-17+.
What are the key properties of (2E)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-yn-1-ol?
(2E)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-yn-1-ol has a molecular weight of 390.55 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-yn-1-ol is sourced from PubChem (CID 15891794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).