4-(2,6-dimethylthiomorpholin-4-yl)-3-methylbut-2-enoic acid

C11H19NO2S — CID 77020635

IUPAC4-(2,6-dimethylthiomorpholin-4-yl)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN1CC(C)SC(C)C1
InChIInChI=1S/C11H19NO2S/c1-8(4-11(13)14)5-12-6-9(2)15-10(3)7-12/h4,9-10H,5-7H2,1-3H3,(H,13,14)
InChIKeyKWSIRHLLMODBPP-UHFFFAOYSA-N
MW229.34 g/mol
LogP1.84
Rot. Bonds3

About 4-(2,6-dimethylthiomorpholin-4-yl)-3-methylbut-2-enoic acid

4-(2,6-dimethylthiomorpholin-4-yl)-3-methylbut-2-enoic acid (PubChem CID 77020635) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is 4-(2,6-dimethylthiomorpholin-4-yl)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(2,6-dimethylthiomorpholin-4-yl)-3-methylbut-2-enoic acid
PubChem CID77020635
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC Name4-(2,6-dimethylthiomorpholin-4-yl)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN1CC(C)SC(C)C1
InChIInChI=1S/C11H19NO2S/c1-8(4-11(13)14)5-12-6-9(2)15-10(3)7-12/h4,9-10H,5-7H2,1-3H3,(H,13,14)
InChIKeyKWSIRHLLMODBPP-UHFFFAOYSA-N
XLogP1.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylthiomorpholin-4-yl)-3-methylbut-2-enoic acid?
The IUPAC name of 4-(2,6-dimethylthiomorpholin-4-yl)-3-methylbut-2-enoic acid (CID 77020635) is 4-(2,6-dimethylthiomorpholin-4-yl)-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(2,6-dimethylthiomorpholin-4-yl)-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(2,6-dimethylthiomorpholin-4-yl)-3-methylbut-2-enoic acid is CC(=CC(=O)O)CN1CC(C)SC(C)C1.
What is the InChIKey of 4-(2,6-dimethylthiomorpholin-4-yl)-3-methylbut-2-enoic acid?
The InChIKey is KWSIRHLLMODBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S/c1-8(4-11(13)14)5-12-6-9(2)15-10(3)7-12/h4,9-10H,5-7H2,1-3H3,(H,13,14).
What are the key properties of 4-(2,6-dimethylthiomorpholin-4-yl)-3-methylbut-2-enoic acid?
4-(2,6-dimethylthiomorpholin-4-yl)-3-methylbut-2-enoic acid has a molecular weight of 229.34 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylthiomorpholin-4-yl)-3-methylbut-2-enoic acid is sourced from PubChem (CID 77020635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).