(E)-N-(1,2,3-thiadiazol-4-ylmethylidene)hydroxylamine

• ChemBase ID: 257112
• Molecular Formular: C3H3N3OS
• Molecular Mass: 129.14042
• Monoisotopic Mass: 128.99968273
• SMILES: n1nc(cs1)/C=N/O
• Canonical SMILES: O/N=C/c1csnn1
• InChI: InChI=1S/C3H3N3OS/c7-4-1-3-2-8-6-5-3/h1-2,7H/b4-1+
• InChIKey: CYZQLYOMDSQPDQ-DAFODLJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-(1,2,3-thiadiazol-4-ylmethylidene)hydroxylamine
• IUPAC Traditional name: (E)-N-(1,2,3-thiadiazol-4-ylmethylidene)hydroxylamine
• Synonyms: 1,2,3-thiadiazole-4-carbaldehyde oxime

Database IDs

• MDL Number: MFCD01109385
• PubChem SID: 164313022
• PubChem CID: 9581246

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6680451
• LogD (pH = 7.4): -0.80702543
• Log P: 0.9585087
• Molar Refractivity: 30.3765 cm^3
• Polarizability: 10.688062 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 5.5220175

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 0.147

Product Information

• Purity: 95%