dimethyl (3R,5R)-thiomorpholine-3,5-dicarboxylate

C8H13NO4S — CID 15584510

IUPACdimethyl (3R,5R)-thiomorpholine-3,5-dicarboxylate
SMILESCOC(=O)[C@@H]1CSC[C@@H](C(=O)OC)N1
InChIInChI=1S/C8H13NO4S/c1-12-7(10)5-3-14-4-6(9-5)8(11)13-2/h5-6,9H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKeyVMESBEKJQGXCOL-WDSKDSINSA-N
MW219.26 g/mol
LogP-0.59
Rot. Bonds2

About dimethyl (3R,5R)-thiomorpholine-3,5-dicarboxylate

dimethyl (3R,5R)-thiomorpholine-3,5-dicarboxylate (PubChem CID 15584510) has the molecular formula C8H13NO4S and a molecular weight of 219.26 g/mol. Its IUPAC name is dimethyl (3R,5R)-thiomorpholine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R,5R)-thiomorpholine-3,5-dicarboxylate
PubChem CID15584510
Molecular FormulaC8H13NO4S
Molecular Weight219.26 g/mol
Exact Mass219.06
IUPAC Namedimethyl (3R,5R)-thiomorpholine-3,5-dicarboxylate
SMILESCOC(=O)[C@@H]1CSC[C@@H](C(=O)OC)N1
InChIInChI=1S/C8H13NO4S/c1-12-7(10)5-3-14-4-6(9-5)8(11)13-2/h5-6,9H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKeyVMESBEKJQGXCOL-WDSKDSINSA-N
XLogP-0.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,S-Diacetyl-L-cysteine methyl ester
CID 88148
Methyl 6,6-dimethyl-5-oxo-3-thiomorpholinecarboxylate
CID 3756124
(3R)-1,4-thiomorpholine-3-carboxylate
CID 28125548
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
Ethyl thiomorpholine-3-carboxylate hydrochloride
CID 17433447
3-Thiomorpholinecarboxylic acid, methyl ester, 1,1-dioxide
CID 59215778
Methyl 2-(thiomorpholin-4-yl)propanoate
CID 60970139
Methyl thiomorpholine-3-carboxylate hydrochloride
CID 67492867

Frequently Asked Questions

What is the IUPAC name of dimethyl (3R,5R)-thiomorpholine-3,5-dicarboxylate?
The IUPAC name of dimethyl (3R,5R)-thiomorpholine-3,5-dicarboxylate (CID 15584510) is dimethyl (3R,5R)-thiomorpholine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl (3R,5R)-thiomorpholine-3,5-dicarboxylate?
The canonical SMILES for dimethyl (3R,5R)-thiomorpholine-3,5-dicarboxylate is COC(=O)[C@@H]1CSC[C@@H](C(=O)OC)N1.
What is the InChIKey of dimethyl (3R,5R)-thiomorpholine-3,5-dicarboxylate?
The InChIKey is VMESBEKJQGXCOL-WDSKDSINSA-N. The full InChI is InChI=1S/C8H13NO4S/c1-12-7(10)5-3-14-4-6(9-5)8(11)13-2/h5-6,9H,3-4H2,1-2H3/t5-,6-/m0/s1.
What are the key properties of dimethyl (3R,5R)-thiomorpholine-3,5-dicarboxylate?
dimethyl (3R,5R)-thiomorpholine-3,5-dicarboxylate has a molecular weight of 219.26 g/mol, XLogP of -0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R,5R)-thiomorpholine-3,5-dicarboxylate is sourced from PubChem (CID 15584510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).