{4-fluoro-2-[(methylsulfanyl)methyl]phenyl}methanamine

• ChemBase ID: 236703
• Molecular Formular: C9H12FNS
• Molecular Mass: 185.2616832
• Monoisotopic Mass: 185.06744861
• SMILES: c1(c(ccc(c1)F)CN)CSC
• Canonical SMILES: CSCc1cc(F)ccc1CN
• InChI: InChI=1S/C9H12FNS/c1-12-6-8-4-9(10)3-2-7(8)5-11/h2-4H,5-6,11H2,1H3
• InChIKey: QSTKSEDSGKJDSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-fluoro-2-[(methylsulfanyl)methyl]phenyl}methanamine
• IUPAC Traditional name: {4-fluoro-2-[(methylsulfanyl)methyl]phenyl}methanamine
• Synonyms: {4-fluoro-2-[(methylsulfanyl)methyl]phenyl}methanamine

Database IDs

• MDL Number: MFCD20411588
• PubChem SID: 164292613
• PubChem CID: 64763743

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.86098987
• LogD (pH = 7.4): 0.17708986
• Log P: 2.112745
• Molar Refractivity: 52.2433 cm^3
• Polarizability: 20.08059 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.935

Product Information

• Purity: 95%