4-[(1,1-dioxo-1$l^{6}-thiolan-3-yl)amino]butanoic acid

• ChemBase ID: 10972
• Molecular Formular: C8H15NO4S
• Molecular Mass: 221.274
• Monoisotopic Mass: 221.07217897
• SMILES: C1C(CS(=O)(=O)C1)NCCCC(=O)O
• Canonical SMILES: OC(=O)CCCNC1CCS(=O)(=O)C1
• InChI: InChI=1S/C8H15NO4S/c10-8(11)2-1-4-9-7-3-5-14(12,13)6-7/h7,9H,1-6H2,(H,10,11)
• InChIKey: LOYVVYSXUYAYIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1,1-dioxo-1$l^{6}-thiolan-3-yl)amino]butanoic acid; 4-[(1,1-dioxo-1λ^6-thiolan-3-yl)amino]butanoic acid
• IUPAC Traditional name: 4-[(1,1-dioxo-1$l^{6}-thiolan-3-yl)amino]butanoic acid; 4-[(1,1-dioxo-1λ^6-thiolan-3-yl)amino]butanoic acid
• Synonyms: 4-(1,1-Dioxotetrahydro-1lambda*6*-thiophen-3-yl-amino)butyric acid; 4-[(1,1-Dioxidotetrahydro-3-thienyl)amino]butanoic acid

Database IDs

• CAS Number: 51070-62-3
• MDL Number: MFCD00456646
• PubChem SID: 160974279
• PubChem CID: 3098776

CALCULATED PROPERTIES

• Acid pKa: 3.6524367
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.885192
• LogD (pH = 7.4): -3.890206
• Log P: -3.8820062
• Molar Refractivity: 50.7834 cm^3
• Polarizability: 21.066273 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.695

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%