4-(methylsulfanyl)benzohydrazide

• ChemBase ID: 9785
• Molecular Formular: C8H10N2OS
• Molecular Mass: 182.2428
• Monoisotopic Mass: 182.05138395
• SMILES: CSc1ccc(cc1)C(=O)NN
• Canonical SMILES: NNC(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C8H10N2OS/c1-12-7-4-2-6(3-5-7)8(11)10-9/h2-5H,9H2,1H3,(H,10,11)
• InChIKey: AHUNGRSFNOFSNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)benzohydrazide
• IUPAC Traditional name: 4-(methylsulfanyl)benzohydrazide
• Synonyms: 4-(Methylthio)benzhydrazide

Database IDs

• CAS Number: 81104-42-9
• MDL Number: MFCD01310830
• PubChem SID: 160973092
• PubChem CID: 265435

CALCULATED PROPERTIES

• Acid pKa: 14.323641
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1547352
• LogD (pH = 7.4): 1.1556163
• Log P: 1.1556276
• Molar Refractivity: 52.3794 cm^3
• Polarizability: 19.468973 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-163°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false