ethyl 2-[(2R,3R)-3-benzoylthian-2-yl]acetate

C16H20O3S — CID 122224105

IUPACethyl 2-[(2R,3R)-3-benzoylthian-2-yl]acetate
SMILESCCOC(=O)C[C@H]1SCCC[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C16H20O3S/c1-2-19-15(17)11-14-13(9-6-10-20-14)16(18)12-7-4-3-5-8-12/h3-5,7-8,13-14H,2,6,9-11H2,1H3/t13-,14+/m0/s1
InChIKeyUYPUJJPKAQCGLE-UONOGXRCSA-N
MW292.40 g/mol
LogP3.33
Rot. Bonds5

About ethyl 2-[(2R,3R)-3-benzoylthian-2-yl]acetate

ethyl 2-[(2R,3R)-3-benzoylthian-2-yl]acetate (PubChem CID 122224105) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is ethyl 2-[(2R,3R)-3-benzoylthian-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,3R)-3-benzoylthian-2-yl]acetate
PubChem CID122224105
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Nameethyl 2-[(2R,3R)-3-benzoylthian-2-yl]acetate
SMILESCCOC(=O)C[C@H]1SCCC[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C16H20O3S/c1-2-19-15(17)11-14-13(9-6-10-20-14)16(18)12-7-4-3-5-8-12/h3-5,7-8,13-14H,2,6,9-11H2,1H3/t13-,14+/m0/s1
InChIKeyUYPUJJPKAQCGLE-UONOGXRCSA-N
XLogP3.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,3R)-3-benzoylthian-2-yl]acetate?
The IUPAC name of ethyl 2-[(2R,3R)-3-benzoylthian-2-yl]acetate (CID 122224105) is ethyl 2-[(2R,3R)-3-benzoylthian-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,3R)-3-benzoylthian-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,3R)-3-benzoylthian-2-yl]acetate is CCOC(=O)C[C@H]1SCCC[C@@H]1C(=O)c1ccccc1.
What is the InChIKey of ethyl 2-[(2R,3R)-3-benzoylthian-2-yl]acetate?
The InChIKey is UYPUJJPKAQCGLE-UONOGXRCSA-N. The full InChI is InChI=1S/C16H20O3S/c1-2-19-15(17)11-14-13(9-6-10-20-14)16(18)12-7-4-3-5-8-12/h3-5,7-8,13-14H,2,6,9-11H2,1H3/t13-,14+/m0/s1.
What are the key properties of ethyl 2-[(2R,3R)-3-benzoylthian-2-yl]acetate?
ethyl 2-[(2R,3R)-3-benzoylthian-2-yl]acetate has a molecular weight of 292.40 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,3R)-3-benzoylthian-2-yl]acetate is sourced from PubChem (CID 122224105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).