(2S,3R)-2-[(E)-2-(5-prop-1-ynylthiophen-2-yl)ethenyl]oxan-3-ol

C14H16O2S — CID 163193911

IUPAC(2S,3R)-2-[(E)-2-(5-prop-1-ynylthiophen-2-yl)ethenyl]oxan-3-ol
SMILESCC#Cc1ccc(/C=C/[C@@H]2OCCC[C@H]2O)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/b9-8+/t13-,14+/m1/s1
InChIKeyZFNYLDYKZYWJJE-VRZZLATASA-N
MW248.35 g/mol
LogP2.67
Rot. Bonds2

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

(2S,3R)-2-[(E)-2-(5-prop-1-ynylthiophen-2-yl)ethenyl]oxan-3-ol (PubChem CID 163193911) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is (2S,3R)-2-[(E)-2-(5-prop-1-ynylthiophen-2-yl)ethenyl]oxan-3-ol.

Molecular Properties

Compound Name(2S,3R)-2-[(E)-2-(5-prop-1-ynylthiophen-2-yl)ethenyl]oxan-3-ol
PubChem CID163193911
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Name(2S,3R)-2-[(E)-2-(5-prop-1-ynylthiophen-2-yl)ethenyl]oxan-3-ol
SMILESCC#Cc1ccc(/C=C/[C@@H]2OCCC[C@H]2O)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/b9-8+/t13-,14+/m1/s1
InChIKeyZFNYLDYKZYWJJE-VRZZLATASA-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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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(E)-2-(5-prop-1-ynylthiophen-2-yl)ethenyl]oxan-3-ol?
The IUPAC name of (2S,3R)-2-[(E)-2-(5-prop-1-ynylthiophen-2-yl)ethenyl]oxan-3-ol (CID 163193911) is (2S,3R)-2-[(E)-2-(5-prop-1-ynylthiophen-2-yl)ethenyl]oxan-3-ol.
What is the SMILES notation for (2S,3R)-2-[(E)-2-(5-prop-1-ynylthiophen-2-yl)ethenyl]oxan-3-ol?
The canonical SMILES for (2S,3R)-2-[(E)-2-(5-prop-1-ynylthiophen-2-yl)ethenyl]oxan-3-ol is CC#Cc1ccc(/C=C/[C@@H]2OCCC[C@H]2O)s1.
What is the InChIKey of (2S,3R)-2-[(E)-2-(5-prop-1-ynylthiophen-2-yl)ethenyl]oxan-3-ol?
The InChIKey is ZFNYLDYKZYWJJE-VRZZLATASA-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/b9-8+/t13-,14+/m1/s1.
What are the key properties of (2S,3R)-2-[(E)-2-(5-prop-1-ynylthiophen-2-yl)ethenyl]oxan-3-ol?
(2S,3R)-2-[(E)-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 (2S,3R)-2-[(E)-2-(5-prop-1-ynylthiophen-2-yl)ethenyl]oxan-3-ol is sourced from PubChem (CID 163193911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).