(2S,3R)-2-[(E)-4-thiophen-2-ylbut-1-en-3-ynyl]oxolan-3-ol

C12H12O2S — CID 101417346

IUPAC(2S,3R)-2-[(E)-4-thiophen-2-ylbut-1-en-3-ynyl]oxolan-3-ol
SMILESO[C@@H]1CCO[C@H]1/C=C/C#Cc1cccs1
InChIInChI=1S/C12H12O2S/c13-11-7-8-14-12(11)6-2-1-4-10-5-3-9-15-10/h2-3,5-6,9,11-13H,7-8H2/b6-2+/t11-,12+/m1/s1
InChIKeyFZKIQJAZPLGQIC-UNAJDXHTSA-N
MW220.29 g/mol
LogP1.81
Rot. Bonds1

About (2S,3R)-2-[(E)-4-thiophen-2-ylbut-1-en-3-ynyl]oxolan-3-ol

(2S,3R)-2-[(E)-4-thiophen-2-ylbut-1-en-3-ynyl]oxolan-3-ol (PubChem CID 101417346) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is (2S,3R)-2-[(E)-4-thiophen-2-ylbut-1-en-3-ynyl]oxolan-3-ol.

Molecular Properties

Compound Name(2S,3R)-2-[(E)-4-thiophen-2-ylbut-1-en-3-ynyl]oxolan-3-ol
PubChem CID101417346
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Name(2S,3R)-2-[(E)-4-thiophen-2-ylbut-1-en-3-ynyl]oxolan-3-ol
SMILESO[C@@H]1CCO[C@H]1/C=C/C#Cc1cccs1
InChIInChI=1S/C12H12O2S/c13-11-7-8-14-12(11)6-2-1-4-10-5-3-9-15-10/h2-3,5-6,9,11-13H,7-8H2/b6-2+/t11-,12+/m1/s1
InChIKeyFZKIQJAZPLGQIC-UNAJDXHTSA-N
XLogP1.81
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 51.81
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 (2S,3R)-2-[(E)-4-thiophen-2-ylbut-1-en-3-ynyl]oxolan-3-ol?
The IUPAC name of (2S,3R)-2-[(E)-4-thiophen-2-ylbut-1-en-3-ynyl]oxolan-3-ol (CID 101417346) is (2S,3R)-2-[(E)-4-thiophen-2-ylbut-1-en-3-ynyl]oxolan-3-ol.
What is the SMILES notation for (2S,3R)-2-[(E)-4-thiophen-2-ylbut-1-en-3-ynyl]oxolan-3-ol?
The canonical SMILES for (2S,3R)-2-[(E)-4-thiophen-2-ylbut-1-en-3-ynyl]oxolan-3-ol is O[C@@H]1CCO[C@H]1/C=C/C#Cc1cccs1.
What is the InChIKey of (2S,3R)-2-[(E)-4-thiophen-2-ylbut-1-en-3-ynyl]oxolan-3-ol?
The InChIKey is FZKIQJAZPLGQIC-UNAJDXHTSA-N. The full InChI is InChI=1S/C12H12O2S/c13-11-7-8-14-12(11)6-2-1-4-10-5-3-9-15-10/h2-3,5-6,9,11-13H,7-8H2/b6-2+/t11-,12+/m1/s1.
What are the key properties of (2S,3R)-2-[(E)-4-thiophen-2-ylbut-1-en-3-ynyl]oxolan-3-ol?
(2S,3R)-2-[(E)-4-thiophen-2-ylbut-1-en-3-ynyl]oxolan-3-ol has a molecular weight of 220.29 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(E)-4-thiophen-2-ylbut-1-en-3-ynyl]oxolan-3-ol is sourced from PubChem (CID 101417346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).