ethyl 2-oxo-4-phenyl-1,3-oxathiolane-5-carboxylate

C12H12O4S — CID 85113273

IUPACethyl 2-oxo-4-phenyl-1,3-oxathiolane-5-carboxylate
SMILESCCOC(=O)C1OC(=O)SC1c1ccccc1
InChIInChI=1S/C12H12O4S/c1-2-15-11(13)9-10(17-12(14)16-9)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3
InChIKeyBPILVWIKVVYYRD-UHFFFAOYSA-N
MW252.29 g/mol
LogP2.54
Rot. Bonds3

About ethyl 2-oxo-4-phenyl-1,3-oxathiolane-5-carboxylate

ethyl 2-oxo-4-phenyl-1,3-oxathiolane-5-carboxylate (PubChem CID 85113273) has the molecular formula C12H12O4S and a molecular weight of 252.29 g/mol. Its IUPAC name is ethyl 2-oxo-4-phenyl-1,3-oxathiolane-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-4-phenyl-1,3-oxathiolane-5-carboxylate
PubChem CID85113273
Molecular FormulaC12H12O4S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Nameethyl 2-oxo-4-phenyl-1,3-oxathiolane-5-carboxylate
SMILESCCOC(=O)C1OC(=O)SC1c1ccccc1
InChIInChI=1S/C12H12O4S/c1-2-15-11(13)9-10(17-12(14)16-9)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3
InChIKeyBPILVWIKVVYYRD-UHFFFAOYSA-N
XLogP2.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Phenyl-2-(3-sulfanylpropanoyloxy)propanoic acid
CID 13687301
(2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-phenylpropanoic acid
CID 11777811
(2S)-3-phenyl-2-(3-sulfanylpropanoyloxy)propanoic acid
CID 13687302
Trichoderolide C
CID 156581026
Ethyl (phenylacetoxy)acetate
CID 576346
(S)-5-Benzyl-2,2-dimethyl-[1,3]dioxolan-4-one
CID 10632081
ethyl (2R)-2-phenyl-2-(trifluoromethylsulfanyl)acetate
CID 125473024
Ethyl 2-fluoro-2-methylsulfanyl-2-phenylacetate
CID 135038690
Methyl 2-acetyloxy-3-(4-fluorophenyl)propanoate
CID 135066200
2,2-Dimethyl-4-phenyl-1,3-oxathiolan-5-one
CID 10856701
(1-Ethylsulfanyl-2-oxo-4-phenylbutyl) acetate
CID 176425818
Methyl 2-acetyloxy-3-phenylpropanoate
CID 10922090

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-4-phenyl-1,3-oxathiolane-5-carboxylate?
The IUPAC name of ethyl 2-oxo-4-phenyl-1,3-oxathiolane-5-carboxylate (CID 85113273) is ethyl 2-oxo-4-phenyl-1,3-oxathiolane-5-carboxylate.
What is the SMILES notation for ethyl 2-oxo-4-phenyl-1,3-oxathiolane-5-carboxylate?
The canonical SMILES for ethyl 2-oxo-4-phenyl-1,3-oxathiolane-5-carboxylate is CCOC(=O)C1OC(=O)SC1c1ccccc1.
What is the InChIKey of ethyl 2-oxo-4-phenyl-1,3-oxathiolane-5-carboxylate?
The InChIKey is BPILVWIKVVYYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4S/c1-2-15-11(13)9-10(17-12(14)16-9)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3.
What are the key properties of ethyl 2-oxo-4-phenyl-1,3-oxathiolane-5-carboxylate?
ethyl 2-oxo-4-phenyl-1,3-oxathiolane-5-carboxylate has a molecular weight of 252.29 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-4-phenyl-1,3-oxathiolane-5-carboxylate is sourced from PubChem (CID 85113273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).