(6-aminopyridin-2-yl)methanethiol

• ChemBase ID: 799164
• Molecular Formular: C6H8N2S
• Molecular Mass: 140.20612
• Monoisotopic Mass: 140.04081927
• SMILES: C(S)c1nc(ccc1)N
• Canonical SMILES: SCc1cccc(n1)N
• InChI: InChI=1S/C6H8N2S/c7-6-3-1-2-5(4-9)8-6/h1-3,9H,4H2,(H2,7,8)
• InChIKey: QMJTVGGSMIZMOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-aminopyridin-2-yl)methanethiol
• IUPAC Traditional name: (6-aminopyridin-2-yl)methanethiol
• Synonyms: (6-aminopyridin-2-yl)methanethiol

Database IDs

• CAS Number: 753418-90-5

CALCULATED PROPERTIES

• Acid pKa: 9.760266
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.2560634
• LogD (pH = 7.4): 0.80322784
• Log P: 0.87904054
• Molar Refractivity: 41.3357 cm^3
• Polarizability: 15.464007 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%