1-(5-acetyloxy-1,3-oxathiolan-2-yl)but-2-ynyl benzoate

C16H16O5S — CID 121280660

IUPAC1-(5-acetyloxy-1,3-oxathiolan-2-yl)but-2-ynyl benzoate
SMILESCC#CC(OC(=O)c1ccccc1)C1OC(OC(C)=O)CS1
InChIInChI=1S/C16H16O5S/c1-3-7-13(16-21-14(10-22-16)19-11(2)17)20-15(18)12-8-5-4-6-9-12/h4-6,8-9,13-14,16H,10H2,1-2H3
InChIKeyWAYASUXATZZBGJ-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.21
Rot. Bonds4

About 1-(5-acetyloxy-1,3-oxathiolan-2-yl)but-2-ynyl benzoate

1-(5-acetyloxy-1,3-oxathiolan-2-yl)but-2-ynyl benzoate (PubChem CID 121280660) has the molecular formula C16H16O5S and a molecular weight of 320.37 g/mol. Its IUPAC name is 1-(5-acetyloxy-1,3-oxathiolan-2-yl)but-2-ynyl benzoate.

Molecular Properties

Compound Name1-(5-acetyloxy-1,3-oxathiolan-2-yl)but-2-ynyl benzoate
PubChem CID121280660
Molecular FormulaC16H16O5S
Molecular Weight320.37 g/mol
Exact Mass320.07
IUPAC Name1-(5-acetyloxy-1,3-oxathiolan-2-yl)but-2-ynyl benzoate
SMILESCC#CC(OC(=O)c1ccccc1)C1OC(OC(C)=O)CS1
InChIInChI=1S/C16H16O5S/c1-3-7-13(16-21-14(10-22-16)19-11(2)17)20-15(18)12-8-5-4-6-9-12/h4-6,8-9,13-14,16H,10H2,1-2H3
InChIKeyWAYASUXATZZBGJ-UHFFFAOYSA-N
XLogP2.21
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybut-2-ynyl] benzoate
CID 5461830
[(2S,5R)-5-ethoxy-1,3-oxathiolan-2-yl]methyl benzoate
CID 11161502
[(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate
CID 58625785
(2S,5R)-5-acetyloxy-1,3-oxathiolane-2-carboxylic acid
CID 10012786
[(2R,3S,4R,5R)-5-acetyloxy-4-benzoyloxy-2-[(1S)-1-benzoyloxy-2-hydroxyethyl]oxolan-3-yl] benzoate
CID 70023241
[(3R,4S,5R)-4,5-diacetyloxy-6-bromothian-3-yl] benzoate
CID 54067736
[(2R,3R)-5-acetyloxy-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 71776144
(2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid
CID 159363648
[(2S)-but-3-yn-2-yl] benzoate
CID 11701125
[(1S,2S,3S,4R,5S,7R)-7-acetyloxy-3,4-dibenzoyloxy-8-oxa-6-thiabicyclo[3.2.1]octan-2-yl] benzoate
CID 101063861
(4-acetyloxy-3-methoxy-5-methyloxolan-2-yl)methyl benzoate
CID 167200917
[(2R,3R,4R)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 170041809

Frequently Asked Questions

What is the IUPAC name of 1-(5-acetyloxy-1,3-oxathiolan-2-yl)but-2-ynyl benzoate?
The IUPAC name of 1-(5-acetyloxy-1,3-oxathiolan-2-yl)but-2-ynyl benzoate (CID 121280660) is 1-(5-acetyloxy-1,3-oxathiolan-2-yl)but-2-ynyl benzoate.
What is the SMILES notation for 1-(5-acetyloxy-1,3-oxathiolan-2-yl)but-2-ynyl benzoate?
The canonical SMILES for 1-(5-acetyloxy-1,3-oxathiolan-2-yl)but-2-ynyl benzoate is CC#CC(OC(=O)c1ccccc1)C1OC(OC(C)=O)CS1.
What is the InChIKey of 1-(5-acetyloxy-1,3-oxathiolan-2-yl)but-2-ynyl benzoate?
The InChIKey is WAYASUXATZZBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5S/c1-3-7-13(16-21-14(10-22-16)19-11(2)17)20-15(18)12-8-5-4-6-9-12/h4-6,8-9,13-14,16H,10H2,1-2H3.
What are the key properties of 1-(5-acetyloxy-1,3-oxathiolan-2-yl)but-2-ynyl benzoate?
1-(5-acetyloxy-1,3-oxathiolan-2-yl)but-2-ynyl benzoate has a molecular weight of 320.37 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-acetyloxy-1,3-oxathiolan-2-yl)but-2-ynyl benzoate is sourced from PubChem (CID 121280660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).