(3R)-6-[(E)-4-thiophen-2-ylbut-1-en-3-ynyl]oxan-3-ol

C13H14O2S — CID 14890328

IUPAC(3R)-6-[(E)-4-thiophen-2-ylbut-1-en-3-ynyl]oxan-3-ol
SMILESO[C@@H]1CCC(/C=C/C#Cc2cccs2)OC1
InChIInChI=1S/C13H14O2S/c14-11-7-8-12(15-10-11)4-1-2-5-13-6-3-9-16-13/h1,3-4,6,9,11-12,14H,7-8,10H2/b4-1+/t11-,12?/m1/s1
InChIKeyQYGKLTYSOQEEBP-LHHLUADNSA-N
MW234.32 g/mol
LogP2.20
Rot. Bonds1

About (3R)-6-[(E)-4-thiophen-2-ylbut-1-en-3-ynyl]oxan-3-ol

(3R)-6-[(E)-4-thiophen-2-ylbut-1-en-3-ynyl]oxan-3-ol (PubChem CID 14890328) has the molecular formula C13H14O2S and a molecular weight of 234.32 g/mol. Its IUPAC name is (3R)-6-[(E)-4-thiophen-2-ylbut-1-en-3-ynyl]oxan-3-ol.

Molecular Properties

Compound Name(3R)-6-[(E)-4-thiophen-2-ylbut-1-en-3-ynyl]oxan-3-ol
PubChem CID14890328
Molecular FormulaC13H14O2S
Molecular Weight234.32 g/mol
Exact Mass234.07
IUPAC Name(3R)-6-[(E)-4-thiophen-2-ylbut-1-en-3-ynyl]oxan-3-ol
SMILESO[C@@H]1CCC(/C=C/C#Cc2cccs2)OC1
InChIInChI=1S/C13H14O2S/c14-11-7-8-12(15-10-11)4-1-2-5-13-6-3-9-16-13/h1,3-4,6,9,11-12,14H,7-8,10H2/b4-1+/t11-,12?/m1/s1
InChIKeyQYGKLTYSOQEEBP-LHHLUADNSA-N
XLogP2.20
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-[(E)-4-thiophen-2-ylbut-1-en-3-ynyl]oxan-3-ol?
The IUPAC name of (3R)-6-[(E)-4-thiophen-2-ylbut-1-en-3-ynyl]oxan-3-ol (CID 14890328) is (3R)-6-[(E)-4-thiophen-2-ylbut-1-en-3-ynyl]oxan-3-ol.
What is the SMILES notation for (3R)-6-[(E)-4-thiophen-2-ylbut-1-en-3-ynyl]oxan-3-ol?
The canonical SMILES for (3R)-6-[(E)-4-thiophen-2-ylbut-1-en-3-ynyl]oxan-3-ol is O[C@@H]1CCC(/C=C/C#Cc2cccs2)OC1.
What is the InChIKey of (3R)-6-[(E)-4-thiophen-2-ylbut-1-en-3-ynyl]oxan-3-ol?
The InChIKey is QYGKLTYSOQEEBP-LHHLUADNSA-N. The full InChI is InChI=1S/C13H14O2S/c14-11-7-8-12(15-10-11)4-1-2-5-13-6-3-9-16-13/h1,3-4,6,9,11-12,14H,7-8,10H2/b4-1+/t11-,12?/m1/s1.
What are the key properties of (3R)-6-[(E)-4-thiophen-2-ylbut-1-en-3-ynyl]oxan-3-ol?
(3R)-6-[(E)-4-thiophen-2-ylbut-1-en-3-ynyl]oxan-3-ol has a molecular weight of 234.32 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[(E)-4-thiophen-2-ylbut-1-en-3-ynyl]oxan-3-ol is sourced from PubChem (CID 14890328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).