2-amino-3-fluorobenzene-1-thiol

• ChemBase ID: 273649
• Molecular Formular: C6H6FNS
• Molecular Mass: 143.1819432
• Monoisotopic Mass: 143.02049842
• SMILES: c1(c(S)cccc1F)N
• Canonical SMILES: Nc1c(F)cccc1S
• InChI: InChI=1S/C6H6FNS/c7-4-2-1-3-5(9)6(4)8/h1-3,9H,8H2
• InChIKey: ORKWZOSBZMKGAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-fluorobenzene-1-thiol
• IUPAC Traditional name: 2-amino-3-fluorobenzenethiol
• Synonyms: 2-amino-3-fluorobenzene-1-thiol

Database IDs

• MDL Number: MFCD12149713
• PubChem SID: 164329559
• PubChem CID: 13721976

CALCULATED PROPERTIES

• Acid pKa: 5.656341
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.1719176
• LogD (pH = 7.4): 0.12051248
• Log P: 1.380229
• Molar Refractivity: 38.9846 cm^3
• Polarizability: 14.180888 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.693

Product Information

• Purity: 95%