3-amino-2,3-dihydro-1$l^{6}-thiophene-1,1-dione

• ChemBase ID: 18795
• Molecular Formular: C4H7NO2S
• Molecular Mass: 133.16888
• Monoisotopic Mass: 133.01974947
• SMILES: S1(=O)(=O)C=CC(C1)N
• Canonical SMILES: NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C4H7NO2S/c5-4-1-2-8(6,7)3-4/h1-2,4H,3,5H2
• InChIKey: YQYVLIKFODWGAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2,3-dihydro-1$l^{6}-thiophene-1,1-dione; 3-amino-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-amino-2,3-dihydro-1$l^{6}-thiophene-1,1-dione; 3-amino-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: (1,1-dioxido-2,3-dihydro-3-thienyl)amine; 3-amino-2,3-dihydro-1$l^{6}-thiophene-1,1-dione; 1,1-Dioxo-2,3-dihydro-1H-1lambda*6*-thiophen-3-ylamine; (1,1-Dioxido-2,3-dihydro-3-thienyl)amine hydrochloride

Database IDs

• CAS Number: 56275-95-7
• MDL Number: MFCD06347949; MFCD00456625
• PubChem SID: 160982102
• PubChem CID: 2772218

CALCULATED PROPERTIES

• Acid pKa: 14.900577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.877647
• LogD (pH = 7.4): -2.1833222
• Log P: -1.5292104
• Molar Refractivity: 30.3799 cm^3
• Polarizability: 12.872576 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.379
• Hydrophobicity(logP): -1.873

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl