ethyl (2S,3R)-3-methoxy-5-oxothiane-2-carboxylate

C9H14O4S — CID 162416917

IUPACethyl (2S,3R)-3-methoxy-5-oxothiane-2-carboxylate
SMILESCCOC(=O)[C@H]1SCC(=O)C[C@H]1OC
InChIInChI=1S/C9H14O4S/c1-3-13-9(11)8-7(12-2)4-6(10)5-14-8/h7-8H,3-5H2,1-2H3/t7-,8+/m1/s1
InChIKeyOJJGETZXBGMOBM-SFYZADRCSA-N
MW218.27 g/mol
LogP0.64
Rot. Bonds3

About ethyl (2S,3R)-3-methoxy-5-oxothiane-2-carboxylate

ethyl (2S,3R)-3-methoxy-5-oxothiane-2-carboxylate (PubChem CID 162416917) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is ethyl (2S,3R)-3-methoxy-5-oxothiane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-methoxy-5-oxothiane-2-carboxylate
PubChem CID162416917
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Nameethyl (2S,3R)-3-methoxy-5-oxothiane-2-carboxylate
SMILESCCOC(=O)[C@H]1SCC(=O)C[C@H]1OC
InChIInChI=1S/C9H14O4S/c1-3-13-9(11)8-7(12-2)4-6(10)5-14-8/h7-8H,3-5H2,1-2H3/t7-,8+/m1/s1
InChIKeyOJJGETZXBGMOBM-SFYZADRCSA-N
XLogP0.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-Oxo-tetrahydro-thiopyran-2,2-dicarboxylic acid diethyl ester
CID 14792538
ethyl 3-oxotetrahydro-2H-thiopyran-2-carboxylate
CID 12269128
Ethyl 5-oxotetrahydro-2H-thiopyran-2-carboxylate
CID 119053675
Ethyl 3-(2-acetyl-1,3-dithian-2-yl)propanoate
CID 134877658
Ethyl 2-(3-oxobutyl)-1,3-dithiane-2-carboxylate
CID 10244467
3,3-Dimethoxythiane-2-carboxylic acid ethyl ester
CID 54184102
ethyl (2R)-3-oxothiane-2-carboxylate
CID 86316925
Ethyl 2-acetylsulfanyl-5-oxohexanoate
CID 135171331
Ethyl 2-[2-(2-oxopropyl)-1,3-dithian-2-yl]acetate
CID 10825396
7-Acetyl-6-methoxy-9-oxa-1,4-dithiaspiro[4.5]decan-10-one
CID 13148505
ethyl (2S)-3-oxothiane-2-carboxylate
CID 86316924
Ethyl 1,5-dioxothiane-2-carboxylate
CID 119053676

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-methoxy-5-oxothiane-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-3-methoxy-5-oxothiane-2-carboxylate (CID 162416917) is ethyl (2S,3R)-3-methoxy-5-oxothiane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-3-methoxy-5-oxothiane-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-3-methoxy-5-oxothiane-2-carboxylate is CCOC(=O)[C@H]1SCC(=O)C[C@H]1OC.
What is the InChIKey of ethyl (2S,3R)-3-methoxy-5-oxothiane-2-carboxylate?
The InChIKey is OJJGETZXBGMOBM-SFYZADRCSA-N. The full InChI is InChI=1S/C9H14O4S/c1-3-13-9(11)8-7(12-2)4-6(10)5-14-8/h7-8H,3-5H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of ethyl (2S,3R)-3-methoxy-5-oxothiane-2-carboxylate?
ethyl (2S,3R)-3-methoxy-5-oxothiane-2-carboxylate has a molecular weight of 218.27 g/mol, XLogP of 0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-methoxy-5-oxothiane-2-carboxylate is sourced from PubChem (CID 162416917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).