2-[2-(5-prop-1-ynylthiophen-2-yl)ethenyl]oxan-3-ol

C14H16O2S — CID 163024973

IUPAC2-[2-(5-prop-1-ynylthiophen-2-yl)ethenyl]oxan-3-ol
SMILESCC#Cc1ccc(C=CC2OCCCC2O)s1
InChIInChI=1S/C14H16O2S/c1-2-4-11-6-7-12(17-11)8-9-14-13(15)5-3-10-16-14/h6-9,13-15H,3,5,10H2,1H3
InChIKeyZFNYLDYKZYWJJE-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.67
Rot. Bonds2

About 2-[2-(5-prop-1-ynylthiophen-2-yl)ethenyl]oxan-3-ol

2-[2-(5-prop-1-ynylthiophen-2-yl)ethenyl]oxan-3-ol (PubChem CID 163024973) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-[2-(5-prop-1-ynylthiophen-2-yl)ethenyl]oxan-3-ol.

Molecular Properties

Compound Name2-[2-(5-prop-1-ynylthiophen-2-yl)ethenyl]oxan-3-ol
PubChem CID163024973
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Name2-[2-(5-prop-1-ynylthiophen-2-yl)ethenyl]oxan-3-ol
SMILESCC#Cc1ccc(C=CC2OCCCC2O)s1
InChIInChI=1S/C14H16O2S/c1-2-4-11-6-7-12(17-11)8-9-14-13(15)5-3-10-16-14/h6-9,13-15H,3,5,10H2,1H3
InChIKeyZFNYLDYKZYWJJE-UHFFFAOYSA-N
XLogP2.67
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-[(E)-4-thiophen-2-ylbut-1-en-3-ynyl]oxan-3-ol
CID 101675594
(2S,3R)-2-[(1E)-4-(thiophen-2-yl)but-1-en-3-yn-1-yl]oxolan-3-ol
CID 101417346
(2S,3R)-2-[(E)-2-(5-prop-1-ynylthiophen-2-yl)ethenyl]oxan-3-ol
CID 163193911
(3R)-6-[(E)-4-thiophen-2-ylbut-1-en-3-ynyl]oxan-3-ol
CID 14890328
4-[5-(1,1,1-Trifluoropropan-2-yloxymethyl)thiophen-2-yl]but-3-yn-1-ol
CID 66276786
(2R)-1-(thiophen-2-ylmethoxy)hexan-2-ol
CID 15895957
1-(Thiophen-2-ylmethoxy)hexan-2-ol
CID 59961963
2-[5-(Hydroxymethyl)thiophen-2-yl]-2-methoxyethanol
CID 70063345
2-(Hydroxymethyl)-6-thiophen-2-yloxan-4-ol
CID 130283508
(1S,2R)-1-methoxy-1-thiophen-2-ylpropan-2-ol
CID 137375764
1-Methoxy-1-thiophen-2-ylpropan-2-ol
CID 137375767
ethene;2-[(2Z,4E)-5-[(5-ethylthiophen-2-yl)methyl]hepta-2,4-dienyl]-6-(hydroxymethyl)oxan-4-ol
CID 142995825

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-prop-1-ynylthiophen-2-yl)ethenyl]oxan-3-ol?
The IUPAC name of 2-[2-(5-prop-1-ynylthiophen-2-yl)ethenyl]oxan-3-ol (CID 163024973) is 2-[2-(5-prop-1-ynylthiophen-2-yl)ethenyl]oxan-3-ol.
What is the SMILES notation for 2-[2-(5-prop-1-ynylthiophen-2-yl)ethenyl]oxan-3-ol?
The canonical SMILES for 2-[2-(5-prop-1-ynylthiophen-2-yl)ethenyl]oxan-3-ol is CC#Cc1ccc(C=CC2OCCCC2O)s1.
What is the InChIKey of 2-[2-(5-prop-1-ynylthiophen-2-yl)ethenyl]oxan-3-ol?
The InChIKey is ZFNYLDYKZYWJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2S/c1-2-4-11-6-7-12(17-11)8-9-14-13(15)5-3-10-16-14/h6-9,13-15H,3,5,10H2,1H3.
What are the key properties of 2-[2-(5-prop-1-ynylthiophen-2-yl)ethenyl]oxan-3-ol?
2-[2-(5-prop-1-ynylthiophen-2-yl)ethenyl]oxan-3-ol has a molecular weight of 248.35 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-prop-1-ynylthiophen-2-yl)ethenyl]oxan-3-ol is sourced from PubChem (CID 163024973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).