N-[3-(methylsulfanyl)butan-2-ylidene]hydroxylamine

• ChemBase ID: 84776
• Molecular Formular: C5H11NOS
• Molecular Mass: 133.21194
• Monoisotopic Mass: 133.05613498
• SMILES: N(=C(\C(SC)C)/C)/O
• Canonical SMILES: CSC(/C(=N/O)/C)C
• InChI: InChI=1S/C5H11NOS/c1-4(6-7)5(2)8-3/h5,7H,1-3H3
• InChIKey: WDQAHRJGGIAFLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylsulfanyl)butan-2-ylidene]hydroxylamine
• IUPAC Traditional name: C5H11nos
• Synonyms: 3-(methylthio)butan-2-one oxime

Database IDs

• MDL Number: MFCD00130265
• PubChem SID: 162071892
• PubChem CID: 5745504

CALCULATED PROPERTIES

• Acid pKa: 10.148057
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2975378
• LogD (pH = 7.4): 1.2973055
• Log P: 1.2980984
• Molar Refractivity: 36.9906 cm^3
• Polarizability: 14.424054 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true