[5-fluoro-2-(methylsulfanyl)phenyl]methanamine

• ChemBase ID: 285201
• Molecular Formular: C8H10FNS
• Molecular Mass: 171.2351032
• Monoisotopic Mass: 171.05179855
• SMILES: c1(c(ccc(c1)F)SC)CN
• Canonical SMILES: NCc1cc(F)ccc1SC
• InChI: InChI=1S/C8H10FNS/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4H,5,10H2,1H3
• InChIKey: OADLKBJGOHBNGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-fluoro-2-(methylsulfanyl)phenyl]methanamine
• IUPAC Traditional name: [5-fluoro-2-(methylsulfanyl)phenyl]methanamine
• Synonyms: [5-fluoro-2-(methylsulfanyl)phenyl]methanamine

Database IDs

• MDL Number: MFCD18860418
• PubChem SID: 180670732
• PubChem CID: 56828109

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0662707
• LogD (pH = 7.4): 0.1486591
• Log P: 1.8699334
• Molar Refractivity: 47.5067 cm^3
• Polarizability: 18.224937 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.852

Product Information

• Purity: 95%