2-amino-5-chlorobenzene-1-thiol

• ChemBase ID: 813262
• Molecular Formular: C6H6ClNS
• Molecular Mass: 159.63654
• Monoisotopic Mass: 158.99094788
• SMILES: Sc1c(ccc(c1)Cl)N
• Canonical SMILES: Clc1ccc(c(c1)S)N
• InChI: InChI=1S/C6H6ClNS/c7-4-1-2-5(8)6(9)3-4/h1-3,9H,8H2
• InChIKey: TYRZAGMAVZESQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-chlorobenzene-1-thiol
• IUPAC Traditional name: 2-amino-5-chlorobenzenethiol
• Synonyms: 2-AMINO-5-CHLOROTHIOPHENOL

Database IDs

• CAS Number: 23474-98-8

CALCULATED PROPERTIES

• Acid pKa: 5.68537
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.7092562
• LogD (pH = 7.4): 0.616438
• Log P: 1.8415717
• Molar Refractivity: 43.573 cm^3
• Polarizability: 16.364908 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%