(2E,5E)-6,8-dithiophen-2-ylocta-2,5-dien-7-yn-1-ol

C16H14OS2 — CID 164682428

IUPAC(2E,5E)-6,8-dithiophen-2-ylocta-2,5-dien-7-yn-1-ol
SMILESOC/C=C/C/C=C(\C#Cc1cccs1)c1cccs1
InChIInChI=1S/C16H14OS2/c17-11-3-1-2-6-14(16-8-5-13-19-16)9-10-15-7-4-12-18-15/h1,3-8,12-13,17H,2,11H2/b3-1+,14-6+
InChIKeyPDYDQLZASOJVOX-AXMUMVEWSA-N
MW286.42 g/mol
LogP4.18
Rot. Bonds4

About (2E,5E)-6,8-dithiophen-2-ylocta-2,5-dien-7-yn-1-ol

(2E,5E)-6,8-dithiophen-2-ylocta-2,5-dien-7-yn-1-ol (PubChem CID 164682428) has the molecular formula C16H14OS2 and a molecular weight of 286.42 g/mol. Its IUPAC name is (2E,5E)-6,8-dithiophen-2-ylocta-2,5-dien-7-yn-1-ol.

Molecular Properties

Compound Name(2E,5E)-6,8-dithiophen-2-ylocta-2,5-dien-7-yn-1-ol
PubChem CID164682428
Molecular FormulaC16H14OS2
Molecular Weight286.42 g/mol
Exact Mass286.05
IUPAC Name(2E,5E)-6,8-dithiophen-2-ylocta-2,5-dien-7-yn-1-ol
SMILESOC/C=C/C/C=C(\C#Cc1cccs1)c1cccs1
InChIInChI=1S/C16H14OS2/c17-11-3-1-2-6-14(16-8-5-13-19-16)9-10-15-7-4-12-18-15/h1,3-8,12-13,17H,2,11H2/b3-1+,14-6+
InChIKeyPDYDQLZASOJVOX-AXMUMVEWSA-N
XLogP4.18
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E,5E)-6,8-dithiophen-2-ylocta-2,5-dien-7-yn-1-ol with MolForge

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Related Compounds

(E)-7-thiophen-2-ylhept-2-en-4,6-diyn-1-ol
CID 130124083
(E)-2-thiophen-2-ylpent-2-enenitrile
CID 82074726
2-[(Z)-1-chlorobut-1-enyl]thiophene
CID 102087090
N-[2-[(Z)-1-thiophen-2-ylpent-3-en-1-yn-3-yl]phenyl]methanimine
CID 144680106
(Z)-3-hydroxy-2-thiophen-2-ylprop-2-enenitrile
CID 98114034
(2E,4Z)-4-sulfanyl-2-thiophen-2-ylhepta-2,4-dienenitrile
CID 163678098
2-methyl-4-thiophen-2-ylbut-3-yne-1,2-diol
CID 44519880
2-(1,2,2-trithiophen-2-ylethenyl)thiophene
CID 15249530
1-(4-methylphenyl)-3-thiophen-2-ylprop-2-yn-1-one
CID 18175426
N'-hydroxythiophene-2-carboximidamide;thiophene-2-carbonitrile
CID 172953513
2-[(E)-1-bromopent-2-en-2-yl]thiophene
CID 126676876
3-methyl-2-thiophen-2-ylbut-2-enenitrile
CID 82074725

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-6,8-dithiophen-2-ylocta-2,5-dien-7-yn-1-ol?
The IUPAC name of (2E,5E)-6,8-dithiophen-2-ylocta-2,5-dien-7-yn-1-ol (CID 164682428) is (2E,5E)-6,8-dithiophen-2-ylocta-2,5-dien-7-yn-1-ol.
What is the SMILES notation for (2E,5E)-6,8-dithiophen-2-ylocta-2,5-dien-7-yn-1-ol?
The canonical SMILES for (2E,5E)-6,8-dithiophen-2-ylocta-2,5-dien-7-yn-1-ol is OC/C=C/C/C=C(\C#Cc1cccs1)c1cccs1.
What is the InChIKey of (2E,5E)-6,8-dithiophen-2-ylocta-2,5-dien-7-yn-1-ol?
The InChIKey is PDYDQLZASOJVOX-AXMUMVEWSA-N. The full InChI is InChI=1S/C16H14OS2/c17-11-3-1-2-6-14(16-8-5-13-19-16)9-10-15-7-4-12-18-15/h1,3-8,12-13,17H,2,11H2/b3-1+,14-6+.
What are the key properties of (2E,5E)-6,8-dithiophen-2-ylocta-2,5-dien-7-yn-1-ol?
(2E,5E)-6,8-dithiophen-2-ylocta-2,5-dien-7-yn-1-ol has a molecular weight of 286.42 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-6,8-dithiophen-2-ylocta-2,5-dien-7-yn-1-ol is sourced from PubChem (CID 164682428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).