N'-hydroxy-2-(thiophene-2-sulfonyl)ethanimidamide

• ChemBase ID: 82482
• Molecular Formular: C6H8N2O3S2
• Molecular Mass: 220.26932
• Monoisotopic Mass: 219.99763413
• SMILES: S(=O)(=O)(c1cccs1)C/C(=N/O)/N
• Canonical SMILES: O/N=C(/CS(=O)(=O)c1cccs1)\N
• InChI: InChI=1S/C6H8N2O3S2/c7-5(8-9)4-13(10,11)6-2-1-3-12-6/h1-3,9H,4H2,(H2,7,8)
• InChIKey: MSZDATJNTZYAQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-hydroxy-2-(thiophene-2-sulfonyl)ethanimidamide
• IUPAC Traditional name: N'-hydroxy-2-(thiophene-2-sulfonyl)ethanimidamide
• Synonyms: N'-hydroxy-2-(2-thienylsulphonyl)ethanimidamide

Database IDs

• CAS Number: 175201-96-4
• MDL Number: MFCD02677722
• PubChem SID: 162069601
• PubChem CID: 9582211

CALCULATED PROPERTIES

• Acid pKa: 8.2030945
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.047158856
• LogD (pH = 7.4): -0.109081335
• Log P: -0.045752916
• Molar Refractivity: 47.9289 cm^3
• Polarizability: 19.565487 Å^3
• Polar Surface Area: 92.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true