4,6,6-trimethylthiomorpholine-3-carboxylic acid

C8H15NO2S — CID 118119873

IUPAC4,6,6-trimethylthiomorpholine-3-carboxylic acid
SMILESCN1CC(C)(C)SCC1C(=O)O
InChIInChI=1S/C8H15NO2S/c1-8(2)5-9(3)6(4-12-8)7(10)11/h6H,4-5H2,1-3H3,(H,10,11)
InChIKeyXIEQEOZOVYWLND-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.90
Rot. Bonds1

About 4,6,6-trimethylthiomorpholine-3-carboxylic acid

4,6,6-trimethylthiomorpholine-3-carboxylic acid (PubChem CID 118119873) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 4,6,6-trimethylthiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4,6,6-trimethylthiomorpholine-3-carboxylic acid
PubChem CID118119873
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name4,6,6-trimethylthiomorpholine-3-carboxylic acid
SMILESCN1CC(C)(C)SCC1C(=O)O
InChIInChI=1S/C8H15NO2S/c1-8(2)5-9(3)6(4-12-8)7(10)11/h6H,4-5H2,1-3H3,(H,10,11)
InChIKeyXIEQEOZOVYWLND-UHFFFAOYSA-N
XLogP0.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6,6-trimethylthiomorpholine-3-carboxylic acid?
The IUPAC name of 4,6,6-trimethylthiomorpholine-3-carboxylic acid (CID 118119873) is 4,6,6-trimethylthiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4,6,6-trimethylthiomorpholine-3-carboxylic acid?
The canonical SMILES for 4,6,6-trimethylthiomorpholine-3-carboxylic acid is CN1CC(C)(C)SCC1C(=O)O.
What is the InChIKey of 4,6,6-trimethylthiomorpholine-3-carboxylic acid?
The InChIKey is XIEQEOZOVYWLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-8(2)5-9(3)6(4-12-8)7(10)11/h6H,4-5H2,1-3H3,(H,10,11).
What are the key properties of 4,6,6-trimethylthiomorpholine-3-carboxylic acid?
4,6,6-trimethylthiomorpholine-3-carboxylic acid has a molecular weight of 189.28 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trimethylthiomorpholine-3-carboxylic acid is sourced from PubChem (CID 118119873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).