2-methanesulfonylpyridine-4-carbothioamide

• ChemBase ID: 281698
• Molecular Formular: C7H8N2O2S2
• Molecular Mass: 216.28062
• Monoisotopic Mass: 216.00271951
• SMILES: S(=O)(=O)(c1cc(C(=S)N)ccn1)C
• Canonical SMILES: NC(=S)c1ccnc(c1)S(=O)(=O)C
• InChI: InChI=1S/C7H8N2O2S2/c1-13(10,11)6-4-5(7(8)12)2-3-9-6/h2-4H,1H3,(H2,8,12)
• InChIKey: LFQXYZAWRWHGSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonylpyridine-4-carbothioamide
• IUPAC Traditional name: 2-methanesulfonylpyridine-4-carbothioamide
• Synonyms: 2-methanesulfonylpyridine-4-carbothioamide

Database IDs

• MDL Number: MFCD14705916
• PubChem SID: 180667229
• PubChem CID: 47003466

CALCULATED PROPERTIES

• Acid pKa: 10.885607
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.06914907
• LogD (pH = 7.4): -0.069024004
• Log P: -0.06915066
• Molar Refractivity: 55.2875 cm^3
• Polarizability: 21.644272 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.488

Product Information

• Purity: 95%