2-[(1,1-dioxo-2,3-dihydro-1$l^{6}-thiophen-3-yl)amino]acetic acid

• ChemBase ID: 10967
• Molecular Formular: C6H9NO4S
• Molecular Mass: 191.20496
• Monoisotopic Mass: 191.02522877
• SMILES: C1=CS(=O)(=O)CC1NCC(=O)O
• Canonical SMILES: OC(=O)CNC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C6H9NO4S/c8-6(9)3-7-5-1-2-12(10,11)4-5/h1-2,5,7H,3-4H2,(H,8,9)
• InChIKey: SKCKHIKDKBWSEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,1-dioxo-2,3-dihydro-1$l^{6}-thiophen-3-yl)amino]acetic acid; 2-[(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)amino]acetic acid
• IUPAC Traditional name: [(1,1-dioxo-2,3-dihydro-1$l^{6}-thiophen-3-yl)amino]acetic acid; [(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)amino]acetic acid
• Synonyms: (1,1-Dioxo-2,3-dihydro-1H-1lambda*6*-thiophen-3-yl-amino)acetic acid; N-(1,1-dioxido-2,3-dihydro-3-thienyl)glycine

Database IDs

• CAS Number: 201990-24-1
• MDL Number: MFCD00195978
• PubChem SID: 160974274
• PubChem CID: 2772231

CALCULATED PROPERTIES

• Acid pKa: 1.0722181
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.0872145
• LogD (pH = 7.4): -4.193928
• Log P: -4.0860896
• Molar Refractivity: 41.2391 cm^3
• Polarizability: 17.181025 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false