ethyl (2R,3R)-5-oxo-3-(phenylmethoxymethyl)thiane-2-carboxylate

C16H20O4S — CID 101028113

IUPACethyl (2R,3R)-5-oxo-3-(phenylmethoxymethyl)thiane-2-carboxylate
SMILESCCOC(=O)[C@@H]1SCC(=O)C[C@@H]1COCc1ccccc1
InChIInChI=1S/C16H20O4S/c1-2-20-16(18)15-13(8-14(17)11-21-15)10-19-9-12-6-4-3-5-7-12/h3-7,13,15H,2,8-11H2,1H3/t13-,15-/m1/s1
InChIKeyILAQHIHFUBUVRL-UKRRQHHQSA-N
MW308.40 g/mol
LogP2.46
Rot. Bonds6

About ethyl (2R,3R)-5-oxo-3-(phenylmethoxymethyl)thiane-2-carboxylate

ethyl (2R,3R)-5-oxo-3-(phenylmethoxymethyl)thiane-2-carboxylate (PubChem CID 101028113) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is ethyl (2R,3R)-5-oxo-3-(phenylmethoxymethyl)thiane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-5-oxo-3-(phenylmethoxymethyl)thiane-2-carboxylate
PubChem CID101028113
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Nameethyl (2R,3R)-5-oxo-3-(phenylmethoxymethyl)thiane-2-carboxylate
SMILESCCOC(=O)[C@@H]1SCC(=O)C[C@@H]1COCc1ccccc1
InChIInChI=1S/C16H20O4S/c1-2-20-16(18)15-13(8-14(17)11-21-15)10-19-9-12-6-4-3-5-7-12/h3-7,13,15H,2,8-11H2,1H3/t13-,15-/m1/s1
InChIKeyILAQHIHFUBUVRL-UKRRQHHQSA-N
XLogP2.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 166815122
cis-ethyl (1R,2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 11470338
ethyl (2S,6S)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 101028101
3-(phenylmethoxymethyl)cyclobutan-1-one
CID 11819850
cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 163289434
diethyl (2R)-2-(phenylmethoxymethyl)cyclopropane-1,1-dicarboxylate
CID 10946695
trans-(1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid
CID 86340040
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
carbon dioxide;cis-ethyl (1R,2S)-1-methyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 161093446
ethyl 3-[(2R,3R,4R,5R)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propanoate
CID 11364389
1-ethoxycarbonyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid
CID 85086376
1-O-tert-butyl 2-O-ethyl 4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 156522640

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-5-oxo-3-(phenylmethoxymethyl)thiane-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-5-oxo-3-(phenylmethoxymethyl)thiane-2-carboxylate (CID 101028113) is ethyl (2R,3R)-5-oxo-3-(phenylmethoxymethyl)thiane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-5-oxo-3-(phenylmethoxymethyl)thiane-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-5-oxo-3-(phenylmethoxymethyl)thiane-2-carboxylate is CCOC(=O)[C@@H]1SCC(=O)C[C@@H]1COCc1ccccc1.
What is the InChIKey of ethyl (2R,3R)-5-oxo-3-(phenylmethoxymethyl)thiane-2-carboxylate?
The InChIKey is ILAQHIHFUBUVRL-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H20O4S/c1-2-20-16(18)15-13(8-14(17)11-21-15)10-19-9-12-6-4-3-5-7-12/h3-7,13,15H,2,8-11H2,1H3/t13-,15-/m1/s1.
What are the key properties of ethyl (2R,3R)-5-oxo-3-(phenylmethoxymethyl)thiane-2-carboxylate?
ethyl (2R,3R)-5-oxo-3-(phenylmethoxymethyl)thiane-2-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-5-oxo-3-(phenylmethoxymethyl)thiane-2-carboxylate is sourced from PubChem (CID 101028113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).