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

• ChemBase ID: 40081
• Molecular Formular: C9H17NO4S
• Molecular Mass: 235.30058
• Monoisotopic Mass: 235.08782903
• SMILES: S1(=O)(=O)CCN(C(C(=O)O)C(C)C)CC1
• Canonical SMILES: CC(C(N1CCS(=O)(=O)CC1)C(=O)O)C
• InChI: InChI=1S/C9H17NO4S/c1-7(2)8(9(11)12)10-3-5-15(13,14)6-4-10/h7-8H,3-6H2,1-2H3,(H,11,12)
• InChIKey: PFROBWBWLBKUAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02081981
• PubChem SID: 162044844
• PubChem CID: 2767996

CALCULATED PROPERTIES

• Acid pKa: 1.139885
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9717709
• LogD (pH = 7.4): -3.4694035
• Log P: -1.2283214
• Molar Refractivity: 55.164 cm^3
• Polarizability: 22.888134 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148 °C; 146-148°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%