3-(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)-3-(thiophen-2-yl)propanoic acid

• ChemBase ID: 42658
• Molecular Formular: C11H15NO4S2
• Molecular Mass: 289.3711
• Monoisotopic Mass: 289.04424997
• SMILES: S1(=O)(=O)CCN(C(CC(=O)O)c2sccc2)CC1
• Canonical SMILES: OC(=O)CC(c1cccs1)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C11H15NO4S2/c13-11(14)8-9(10-2-1-5-17-10)12-3-6-18(15,16)7-4-12/h1-2,5,9H,3-4,6-8H2,(H,13,14)
• InChIKey: AYLHMGNHUYIQFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)-3-(thiophen-2-yl)propanoic acid; 3-(1,1-dioxo-1λ^6,4-thiomorpholin-4-yl)-3-(thiophen-2-yl)propanoic acid
• IUPAC Traditional name: 3-(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)-3-(thiophen-2-yl)propanoic acid; 3-(1,1-dioxo-1λ^6,4-thiomorpholin-4-yl)-3-(thiophen-2-yl)propanoic acid
• Synonyms: 3-(1,1-Dioxo-1lambda~6~,4-thiazinan-4-yl)-3-(2-thienyl)propanoic acid

Database IDs

• MDL Number: MFCD03791249
• PubChem SID: 162047421
• PubChem CID: 2764538

CALCULATED PROPERTIES

• Acid pKa: 4.254565
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.192486
• LogD (pH = 7.4): -2.8577857
• Log P: -0.14663576
• Molar Refractivity: 67.5466 cm^3
• Polarizability: 27.478365 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191 °C; 189-191°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%