2-amino-5-fluorobenzene-1-thiol

• ChemBase ID: 180278
• Molecular Formular: C6H6FNS
• Molecular Mass: 143.1819432
• Monoisotopic Mass: 143.02049842
• SMILES: c1(cc(ccc1N)F)S
• Canonical SMILES: Fc1ccc(c(c1)S)N
• InChI: InChI=1S/C6H6FNS/c7-4-1-2-5(8)6(9)3-4/h1-3,9H,8H2
• InChIKey: UPEWNVDJDYMWIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-fluorobenzene-1-thiol
• IUPAC Traditional name: 2-amino-5-fluorobenzenethiol
• Synonyms: 2-Amino-5-fluorobenzenethiol; 2-amino-5-fluorobenzene-1-thiol

Database IDs

• CAS Number: 33264-82-3
• MDL Number: MFCD09909740
• PubChem SID: 164236188
• PubChem CID: 320547

CALCULATED PROPERTIES

• Acid pKa: 5.7029724
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.326003
• LogD (pH = 7.4): 0.19287395
• Log P: 1.4339945
• Molar Refractivity: 38.9846 cm^3
• Polarizability: 14.179797 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.773

Product Information

• Purity: 95%; 98%