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

C25H26O2S — CID 10668149

IUPAC(2Z)-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-QJOMJCCJSA-N
MW390.55 g/mol
LogP5.26
Rot. Bonds8

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

(2Z)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-yn-1-ol (PubChem CID 10668149) has the molecular formula C25H26O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is (2Z)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-yn-1-ol.

Molecular Properties

Compound Name(2Z)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-yn-1-ol
PubChem CID10668149
Molecular FormulaC25H26O2S
Molecular Weight390.55 g/mol
Exact Mass390.17
IUPAC Name(2Z)-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-QJOMJCCJSA-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

Thiochroman-4-ol
CID 375102
[2-(Phenylsulfanyl)phenyl]methanol
CID 12682368
(4R)-3,4-dihydro-2H-1-benzothiopyran-4-ol
CID 7812615
1-Phenyl-2-(phenylsulfinyl)ethanol
CID 288472
1-(4-Fluorophenyl)-4-[(4-methylsulfanylphenyl)methoxy]but-2-yn-1-ol
CID 56968616
4-[(4-Methylsulfanylphenyl)methoxy]-1-(4-propan-2-ylphenyl)but-2-yn-1-ol
CID 56968617
2-(Dodecylsulfinyl)-1-phenylethanol
CID 3660327
p-(Phenylthio)benzyl alcohol
CID 80593
4-Fluoro-4'-(methylthio)benzhydrol
CID 2759039
[4-(Benzylsulfanyl)phenyl]methanol
CID 4349993
(4-(Propan-2-ylsulfanyl)phenyl)methanol
CID 54216650
[4-(Propylsulfanyl)phenyl]methanol
CID 63812902

Frequently Asked Questions

What is the IUPAC name of (2Z)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-yn-1-ol?
The IUPAC name of (2Z)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-yn-1-ol (CID 10668149) is (2Z)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-yn-1-ol.
What is the SMILES notation for (2Z)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-yn-1-ol?
The canonical SMILES for (2Z)-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 (2Z)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-yn-1-ol?
The InChIKey is DNRAZMVGSJDTOH-QJOMJCCJSA-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 (2Z)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-yn-1-ol?
(2Z)-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 (2Z)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-yn-1-ol is sourced from PubChem (CID 10668149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).