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

C8H13NO6S — CID 10911973

IUPACdimethyl (3R,5S)-1,1-dioxo-1,4-thiazinane-3,5-dicarboxylate
SMILESCOC(=O)[C@@H]1CS(=O)(=O)C[C@H](C(=O)OC)N1
InChIInChI=1S/C8H13NO6S/c1-14-7(10)5-3-16(12,13)4-6(9-5)8(11)15-2/h5-6,9H,3-4H2,1-2H3/t5-,6+
InChIKeyBZXASYYATHZOKX-OLQVQODUSA-N
MW251.26 g/mol
LogP-1.91
Rot. Bonds2

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

dimethyl (3R,5S)-1,1-dioxo-1,4-thiazinane-3,5-dicarboxylate (PubChem CID 10911973) has the molecular formula C8H13NO6S and a molecular weight of 251.26 g/mol. Its IUPAC name is dimethyl (3R,5S)-1,1-dioxo-1,4-thiazinane-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R,5S)-1,1-dioxo-1,4-thiazinane-3,5-dicarboxylate
PubChem CID10911973
Molecular FormulaC8H13NO6S
Molecular Weight251.26 g/mol
Exact Mass251.05
IUPAC Namedimethyl (3R,5S)-1,1-dioxo-1,4-thiazinane-3,5-dicarboxylate
SMILESCOC(=O)[C@@H]1CS(=O)(=O)C[C@H](C(=O)OC)N1
InChIInChI=1S/C8H13NO6S/c1-14-7(10)5-3-16(12,13)4-6(9-5)8(11)15-2/h5-6,9H,3-4H2,1-2H3/t5-,6+
InChIKeyBZXASYYATHZOKX-OLQVQODUSA-N
XLogP-1.91
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 5-1.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl thiomorpholine-3-carboxylate
CID 13604869
dimethyl (3R,5R)-1-oxo-1,4-thiazinane-3,5-dicarboxylate
CID 10944409
dimethyl (3R,5R)-1,1-dioxo-1,4-thiazinane-3,5-dicarboxylate
CID 10944864
dimethyl (3S,5R)-thiomorpholine-3,5-dicarboxylate
CID 15584509
Methyl thiomorpholine-3-carboxylate
CID 12858834
3-Thiomorpholinecarboxylic acid, methyl ester, 1,1-dioxide
CID 59215778
Methyl thiomorpholine-3-carboxylate hydrochloride
CID 67492867
dimethyl (3R,5S)-1-oxo-1,4-thiazinane-3,5-dicarboxylate
CID 10911510
dimethyl (3R,5R)-thiomorpholine-3,5-dicarboxylate
CID 15584510
Dimethylthiomorpholine-3,5-dicarboxylate
CID 15584507
1,1-Dioxo-1lambda6-thiomorpholine-3-carboxylic acid hydrochloride
CID 75467773
Tert-butyl 1,1-dioxo-1lambda6-thiomorpholine-3-carboxylate
CID 121553170

Frequently Asked Questions

What is the IUPAC name of dimethyl (3R,5S)-1,1-dioxo-1,4-thiazinane-3,5-dicarboxylate?
The IUPAC name of dimethyl (3R,5S)-1,1-dioxo-1,4-thiazinane-3,5-dicarboxylate (CID 10911973) is dimethyl (3R,5S)-1,1-dioxo-1,4-thiazinane-3,5-dicarboxylate.
What is the SMILES notation for dimethyl (3R,5S)-1,1-dioxo-1,4-thiazinane-3,5-dicarboxylate?
The canonical SMILES for dimethyl (3R,5S)-1,1-dioxo-1,4-thiazinane-3,5-dicarboxylate is COC(=O)[C@@H]1CS(=O)(=O)C[C@H](C(=O)OC)N1.
What is the InChIKey of dimethyl (3R,5S)-1,1-dioxo-1,4-thiazinane-3,5-dicarboxylate?
The InChIKey is BZXASYYATHZOKX-OLQVQODUSA-N. The full InChI is InChI=1S/C8H13NO6S/c1-14-7(10)5-3-16(12,13)4-6(9-5)8(11)15-2/h5-6,9H,3-4H2,1-2H3/t5-,6+.
What are the key properties of dimethyl (3R,5S)-1,1-dioxo-1,4-thiazinane-3,5-dicarboxylate?
dimethyl (3R,5S)-1,1-dioxo-1,4-thiazinane-3,5-dicarboxylate has a molecular weight of 251.26 g/mol, XLogP of -1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R,5S)-1,1-dioxo-1,4-thiazinane-3,5-dicarboxylate is sourced from PubChem (CID 10911973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).