2-[(1,1-dioxo-1λ6-thiolan-3-yl)amino]butanoic acid

• ChemBase ID: 13067
• Molecular Formular: C8H15NO4S
• Molecular Mass: 221.274
• Monoisotopic Mass: 221.07217897
• SMILES: C1C(CS(=O)(=O)C1)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C8H15NO4S/c1-2-7(8(10)11)9-6-3-4-14(12,13)5-6/h6-7,9H,2-5H2,1H3,(H,10,11)
• InChIKey: SMVDAGFJQFGLJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)amino]butanoic acid; 2-[(1,1-dioxo-1$l^{6}-thiolan-3-yl)amino]butanoic acid
• IUPAC Traditional name: 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)amino]butanoic acid; 2-[(1,1-dioxo-1$l^{6}-thiolan-3-yl)amino]butanoic acid
• Synonyms: 2-[(1,1-dioxidotetrahydro-3-thienyl)amino]butanoic acid; 2-(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl-amino)-butyric acid

Database IDs

• CAS Number: 51070-57-6
• MDL Number: MFCD01085583
• PubChem SID: 160976374
• PubChem CID: 2772248

CALCULATED PROPERTIES

• Acid pKa: 1.3522544
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.314499
• LogD (pH = 7.4): -3.3241105
• Log P: -3.314469
• Molar Refractivity: 50.3469 cm^3
• Polarizability: 21.066273 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false