dimethyl (3R,5S)-1-oxo-1,4-thiazinane-3,5-dicarboxylate

C8H13NO5S — CID 10911510

IUPACdimethyl (3R,5S)-1-oxo-1,4-thiazinane-3,5-dicarboxylate
SMILESCOC(=O)[C@@H]1CS(=O)C[C@H](C(=O)OC)N1
InChIInChI=1S/C8H13NO5S/c1-13-7(10)5-3-15(12)4-6(9-5)8(11)14-2/h5-6,9H,3-4H2,1-2H3/t5-,6+,15?
InChIKeyYMNLFENOUQFGDI-HAISIBFBSA-N
MW235.26 g/mol
LogP-1.58
Rot. Bonds2

About dimethyl (3R,5S)-1-oxo-1,4-thiazinane-3,5-dicarboxylate

dimethyl (3R,5S)-1-oxo-1,4-thiazinane-3,5-dicarboxylate (PubChem CID 10911510) has the molecular formula C8H13NO5S and a molecular weight of 235.26 g/mol. Its IUPAC name is dimethyl (3R,5S)-1-oxo-1,4-thiazinane-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R,5S)-1-oxo-1,4-thiazinane-3,5-dicarboxylate
PubChem CID10911510
Molecular FormulaC8H13NO5S
Molecular Weight235.26 g/mol
Exact Mass235.05
IUPAC Namedimethyl (3R,5S)-1-oxo-1,4-thiazinane-3,5-dicarboxylate
SMILESCOC(=O)[C@@H]1CS(=O)C[C@H](C(=O)OC)N1
InChIInChI=1S/C8H13NO5S/c1-13-7(10)5-3-15(12)4-6(9-5)8(11)14-2/h5-6,9H,3-4H2,1-2H3/t5-,6+,15?
InChIKeyYMNLFENOUQFGDI-HAISIBFBSA-N
XLogP-1.58
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 5-1.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3R,5S)-1-oxo-1,4-thiazinane-3,5-dicarboxylate?
The IUPAC name of dimethyl (3R,5S)-1-oxo-1,4-thiazinane-3,5-dicarboxylate (CID 10911510) is dimethyl (3R,5S)-1-oxo-1,4-thiazinane-3,5-dicarboxylate.
What is the SMILES notation for dimethyl (3R,5S)-1-oxo-1,4-thiazinane-3,5-dicarboxylate?
The canonical SMILES for dimethyl (3R,5S)-1-oxo-1,4-thiazinane-3,5-dicarboxylate is COC(=O)[C@@H]1CS(=O)C[C@H](C(=O)OC)N1.
What is the InChIKey of dimethyl (3R,5S)-1-oxo-1,4-thiazinane-3,5-dicarboxylate?
The InChIKey is YMNLFENOUQFGDI-HAISIBFBSA-N. The full InChI is InChI=1S/C8H13NO5S/c1-13-7(10)5-3-15(12)4-6(9-5)8(11)14-2/h5-6,9H,3-4H2,1-2H3/t5-,6+,15?.
What are the key properties of dimethyl (3R,5S)-1-oxo-1,4-thiazinane-3,5-dicarboxylate?
dimethyl (3R,5S)-1-oxo-1,4-thiazinane-3,5-dicarboxylate has a molecular weight of 235.26 g/mol, XLogP of -1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R,5S)-1-oxo-1,4-thiazinane-3,5-dicarboxylate is sourced from PubChem (CID 10911510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).