3,4-dimethylthiomorpholine-3-carboxylic acid

C7H13NO2S — CID 54399884

IUPAC3,4-dimethylthiomorpholine-3-carboxylic acid
SMILESCN1CCSCC1(C)C(=O)O
InChIInChI=1S/C7H13NO2S/c1-7(6(9)10)5-11-4-3-8(7)2/h3-5H2,1-2H3,(H,9,10)
InChIKeyVMQMRDKTYNPAFJ-UHFFFAOYSA-N
MW175.25 g/mol
LogP0.51
Rot. Bonds1

About 3,4-dimethylthiomorpholine-3-carboxylic acid

3,4-dimethylthiomorpholine-3-carboxylic acid (PubChem CID 54399884) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 3,4-dimethylthiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name3,4-dimethylthiomorpholine-3-carboxylic acid
PubChem CID54399884
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name3,4-dimethylthiomorpholine-3-carboxylic acid
SMILESCN1CCSCC1(C)C(=O)O
InChIInChI=1S/C7H13NO2S/c1-7(6(9)10)5-11-4-3-8(7)2/h3-5H2,1-2H3,(H,9,10)
InChIKeyVMQMRDKTYNPAFJ-UHFFFAOYSA-N
XLogP0.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylthiomorpholine-3-carboxylic acid?
The IUPAC name of 3,4-dimethylthiomorpholine-3-carboxylic acid (CID 54399884) is 3,4-dimethylthiomorpholine-3-carboxylic acid.
What is the SMILES notation for 3,4-dimethylthiomorpholine-3-carboxylic acid?
The canonical SMILES for 3,4-dimethylthiomorpholine-3-carboxylic acid is CN1CCSCC1(C)C(=O)O.
What is the InChIKey of 3,4-dimethylthiomorpholine-3-carboxylic acid?
The InChIKey is VMQMRDKTYNPAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-7(6(9)10)5-11-4-3-8(7)2/h3-5H2,1-2H3,(H,9,10).
What are the key properties of 3,4-dimethylthiomorpholine-3-carboxylic acid?
3,4-dimethylthiomorpholine-3-carboxylic acid has a molecular weight of 175.25 g/mol, XLogP of 0.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylthiomorpholine-3-carboxylic acid is sourced from PubChem (CID 54399884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).