6-oxo-5-propan-2-ylthiomorpholine-3-carboxylic acid

C8H13NO3S — CID 68537048

IUPAC6-oxo-5-propan-2-ylthiomorpholine-3-carboxylic acid
SMILESCC(C)C1NC(C(=O)O)CSC1=O
InChIInChI=1S/C8H13NO3S/c1-4(2)6-8(12)13-3-5(9-6)7(10)11/h4-6,9H,3H2,1-2H3,(H,10,11)
InChIKeyUYTRIAGPDZPMLN-UHFFFAOYSA-N
MW203.26 g/mol
LogP0.33
Rot. Bonds2

About 6-oxo-5-propan-2-ylthiomorpholine-3-carboxylic acid

6-oxo-5-propan-2-ylthiomorpholine-3-carboxylic acid (PubChem CID 68537048) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is 6-oxo-5-propan-2-ylthiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name6-oxo-5-propan-2-ylthiomorpholine-3-carboxylic acid
PubChem CID68537048
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name6-oxo-5-propan-2-ylthiomorpholine-3-carboxylic acid
SMILESCC(C)C1NC(C(=O)O)CSC1=O
InChIInChI=1S/C8H13NO3S/c1-4(2)6-8(12)13-3-5(9-6)7(10)11/h4-6,9H,3H2,1-2H3,(H,10,11)
InChIKeyUYTRIAGPDZPMLN-UHFFFAOYSA-N
XLogP0.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-oxo-5-propan-2-ylthiomorpholine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-oxo-5-propan-2-ylthiomorpholine-3-carboxylic acid?
The IUPAC name of 6-oxo-5-propan-2-ylthiomorpholine-3-carboxylic acid (CID 68537048) is 6-oxo-5-propan-2-ylthiomorpholine-3-carboxylic acid.
What is the SMILES notation for 6-oxo-5-propan-2-ylthiomorpholine-3-carboxylic acid?
The canonical SMILES for 6-oxo-5-propan-2-ylthiomorpholine-3-carboxylic acid is CC(C)C1NC(C(=O)O)CSC1=O.
What is the InChIKey of 6-oxo-5-propan-2-ylthiomorpholine-3-carboxylic acid?
The InChIKey is UYTRIAGPDZPMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S/c1-4(2)6-8(12)13-3-5(9-6)7(10)11/h4-6,9H,3H2,1-2H3,(H,10,11).
What are the key properties of 6-oxo-5-propan-2-ylthiomorpholine-3-carboxylic acid?
6-oxo-5-propan-2-ylthiomorpholine-3-carboxylic acid has a molecular weight of 203.26 g/mol, XLogP of 0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-5-propan-2-ylthiomorpholine-3-carboxylic acid is sourced from PubChem (CID 68537048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).