ethyl 2-[(3S,4R)-4-(2-ethoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate

C12H20O6S — CID 1382306

IUPACethyl 2-[(3S,4R)-4-(2-ethoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1CS(=O)(=O)C[C@@H]1CC(=O)OCC
InChIInChI=1S/C12H20O6S/c1-3-17-11(13)5-9-7-19(15,16)8-10(9)6-12(14)18-4-2/h9-10H,3-8H2,1-2H3/t9-,10+
InChIKeyYGZFFFDIIGGJON-AOOOYVTPSA-N
MW292.35 g/mol
LogP0.55
Rot. Bonds6

About ethyl 2-[(3S,4R)-4-(2-ethoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate

ethyl 2-[(3S,4R)-4-(2-ethoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate (PubChem CID 1382306) has the molecular formula C12H20O6S and a molecular weight of 292.35 g/mol. Its IUPAC name is ethyl 2-[(3S,4R)-4-(2-ethoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S,4R)-4-(2-ethoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate
PubChem CID1382306
Molecular FormulaC12H20O6S
Molecular Weight292.35 g/mol
Exact Mass292.10
IUPAC Nameethyl 2-[(3S,4R)-4-(2-ethoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1CS(=O)(=O)C[C@@H]1CC(=O)OCC
InChIInChI=1S/C12H20O6S/c1-3-17-11(13)5-9-7-19(15,16)8-10(9)6-12(14)18-4-2/h9-10H,3-8H2,1-2H3/t9-,10+
InChIKeyYGZFFFDIIGGJON-AOOOYVTPSA-N
XLogP0.55
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(3S,4R)-4-(2-ethoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[(3S,4S)-4-(2-methoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate
CID 6555935
ethyl 2-[(1S,2S)-2-fluorocyclopropyl]acetate
CID 171935476
ethyl 2-[(1R,6R)-6-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]acetate
CID 11097129
ethyl 2-[(1R,2S)-2-hydroxy-3-methylcyclobutyl]acetate
CID 100980301
ethyl 2-(2-fluoro-5-methylcyclohexyl)acetate
CID 174843996
ethyl 2-(2-ethyl-1,1-dimethylsiletan-3-yl)acetate
CID 139777843
(3-methylphenyl) 2-[(3R,4S)-4-[2-(3-methylphenoxy)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetate
CID 6974598
ethyl 2-(1,1-dioxothiolan-3-yl)sulfanylacetate
CID 78912204
ethyl 2-(2-methyloxolan-3-yl)acetate
CID 118541290
ethyl 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 10655027
2-[4-(2-hydrazinyl-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 21178486
ethyl 2-[(3R,4S)-3-fluoropiperidin-4-yl]acetate;hydrobromide
CID 134280659

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,4R)-4-(2-ethoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S,4R)-4-(2-ethoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate (CID 1382306) is ethyl 2-[(3S,4R)-4-(2-ethoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S,4R)-4-(2-ethoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S,4R)-4-(2-ethoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate is CCOC(=O)C[C@@H]1CS(=O)(=O)C[C@@H]1CC(=O)OCC.
What is the InChIKey of ethyl 2-[(3S,4R)-4-(2-ethoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate?
The InChIKey is YGZFFFDIIGGJON-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H20O6S/c1-3-17-11(13)5-9-7-19(15,16)8-10(9)6-12(14)18-4-2/h9-10H,3-8H2,1-2H3/t9-,10+.
What are the key properties of ethyl 2-[(3S,4R)-4-(2-ethoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate?
ethyl 2-[(3S,4R)-4-(2-ethoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate has a molecular weight of 292.35 g/mol, XLogP of 0.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,4R)-4-(2-ethoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate is sourced from PubChem (CID 1382306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).