dimethyl thiomorpholine-3,5-dicarboxylate

C8H13NO4S — CID 15584507

IUPACdimethyl thiomorpholine-3,5-dicarboxylate
SMILESCOC(=O)C1CSCC(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
InChIKeyVMESBEKJQGXCOL-UHFFFAOYSA-N
MW219.26 g/mol
LogP-0.59
Rot. Bonds2

About dimethyl thiomorpholine-3,5-dicarboxylate

dimethyl thiomorpholine-3,5-dicarboxylate (PubChem CID 15584507) has the molecular formula C8H13NO4S and a molecular weight of 219.26 g/mol. Its IUPAC name is dimethyl thiomorpholine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl thiomorpholine-3,5-dicarboxylate
PubChem CID15584507
Molecular FormulaC8H13NO4S
Molecular Weight219.26 g/mol
Exact Mass219.06
IUPAC Namedimethyl thiomorpholine-3,5-dicarboxylate
SMILESCOC(=O)C1CSCC(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
InChIKeyVMESBEKJQGXCOL-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of dimethyl thiomorpholine-3,5-dicarboxylate?
The IUPAC name of dimethyl thiomorpholine-3,5-dicarboxylate (CID 15584507) is dimethyl thiomorpholine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl thiomorpholine-3,5-dicarboxylate?
The canonical SMILES for dimethyl thiomorpholine-3,5-dicarboxylate is COC(=O)C1CSCC(C(=O)OC)N1.
What is the InChIKey of dimethyl thiomorpholine-3,5-dicarboxylate?
The InChIKey is VMESBEKJQGXCOL-UHFFFAOYSA-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.
What are the key properties of dimethyl thiomorpholine-3,5-dicarboxylate?
dimethyl 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 thiomorpholine-3,5-dicarboxylate is sourced from PubChem (CID 15584507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).