5-chloro-2-(methylsulfanyl)aniline

• ChemBase ID: 101558
• Molecular Formular: C7H8ClNS
• Molecular Mass: 173.66312
• Monoisotopic Mass: 173.00659794
• SMILES: c1(cc(ccc1SC)Cl)N
• Canonical SMILES: CSc1ccc(cc1N)Cl
• InChI: InChI=1S/C7H8ClNS/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,9H2,1H3
• InChIKey: RWUQNIPYCAHKMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(methylsulfanyl)aniline
• IUPAC Traditional name: 5-chloro-2-(methylsulfanyl)aniline
• Synonyms: 5-chloro-2-(methylthio)aniline

Database IDs

• CAS Number: 16423-54-4
• MDL Number: MFCD00052816
• PubChem SID: 162087628
• PubChem CID: 2794577

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3759258
• LogD (pH = 7.4): 2.3765733
• Log P: 2.3765817
• Molar Refractivity: 48.3221 cm^3
• Polarizability: 18.214565 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%