[(3S,6R)-6-(2-phenylsulfanylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate

C15H14O3S — CID 10869489

IUPAC[(3S,6R)-6-(2-phenylsulfanylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@H](C#CSc2ccccc2)OC1
InChIInChI=1S/C15H14O3S/c1-12(16)18-14-8-7-13(17-11-14)9-10-19-15-5-3-2-4-6-15/h2-8,13-14H,11H2,1H3/t13-,14+/m1/s1
InChIKeyKJVJPTDRODUXDQ-KGLIPLIRSA-N
MW274.34 g/mol
LogP2.63
Rot. Bonds2

About [(3S,6R)-6-(2-phenylsulfanylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate

[(3S,6R)-6-(2-phenylsulfanylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate (PubChem CID 10869489) has the molecular formula C15H14O3S and a molecular weight of 274.34 g/mol. Its IUPAC name is [(3S,6R)-6-(2-phenylsulfanylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate.

Molecular Properties

Compound Name[(3S,6R)-6-(2-phenylsulfanylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate
PubChem CID10869489
Molecular FormulaC15H14O3S
Molecular Weight274.34 g/mol
Exact Mass274.07
IUPAC Name[(3S,6R)-6-(2-phenylsulfanylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@H](C#CSc2ccccc2)OC1
InChIInChI=1S/C15H14O3S/c1-12(16)18-14-8-7-13(17-11-14)9-10-19-15-5-3-2-4-6-15/h2-8,13-14H,11H2,1H3/t13-,14+/m1/s1
InChIKeyKJVJPTDRODUXDQ-KGLIPLIRSA-N
XLogP2.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3S,6R)-6-phenyl-3,6-dihydro-2H-pyran-3-yl] acetate
CID 102226049
[(3S,6R)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-3-yl]methyl acetate
CID 102245159
[(3R,6S)-6-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-3-yl] acetate
CID 102074961
[(3S,6R)-6-(2,4-dioxopentan-3-yl)-3,6-dihydro-2H-pyran-3-yl] acetate
CID 11770552
[(2S,6R)-5-hydroxy-6-(2-phenylsulfanylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101038651
[(3S,6R)-6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl] acetate
CID 101107557
(4-phenylmethoxycyclopent-2-en-1-yl) acetate
CID 22754072
(6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl) acetate
CID 14604665
[(2S,3S)-2-(2-phenylethynyl)oxan-3-yl] acetate
CID 10900866
[(3R,5R)-5-phenyloxolan-3-yl] acetate
CID 90478074
[(2S,3S,4R,5R)-3,4,5-triacetyloxy-2-phenylsulfanyloxan-2-yl]methyl acetate
CID 23247648
[(2R,3S,6S)-3-acetyloxy-6-(4-phenylbut-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 6636320

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-(2-phenylsulfanylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate?
The IUPAC name of [(3S,6R)-6-(2-phenylsulfanylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate (CID 10869489) is [(3S,6R)-6-(2-phenylsulfanylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate.
What is the SMILES notation for [(3S,6R)-6-(2-phenylsulfanylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate?
The canonical SMILES for [(3S,6R)-6-(2-phenylsulfanylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate is CC(=O)O[C@H]1C=C[C@H](C#CSc2ccccc2)OC1.
What is the InChIKey of [(3S,6R)-6-(2-phenylsulfanylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate?
The InChIKey is KJVJPTDRODUXDQ-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H14O3S/c1-12(16)18-14-8-7-13(17-11-14)9-10-19-15-5-3-2-4-6-15/h2-8,13-14H,11H2,1H3/t13-,14+/m1/s1.
What are the key properties of [(3S,6R)-6-(2-phenylsulfanylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate?
[(3S,6R)-6-(2-phenylsulfanylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate has a molecular weight of 274.34 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-(2-phenylsulfanylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate is sourced from PubChem (CID 10869489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).