3-{[(2-fluorophenyl)methyl]sulfanyl}propan-1-amine

• ChemBase ID: 308866
• Molecular Formular: C10H14FNS
• Molecular Mass: 199.2882632
• Monoisotopic Mass: 199.08309867
• SMILES: c1(c(F)cccc1)CSCCCN
• Canonical SMILES: NCCCSCc1ccccc1F
• InChI: InChI=1S/C10H14FNS/c11-10-5-2-1-4-9(10)8-13-7-3-6-12/h1-2,4-5H,3,6-8,12H2
• InChIKey: DMYIFAMQXJFTJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-fluorophenyl)methyl]sulfanyl}propan-1-amine
• IUPAC Traditional name: 3-{[(2-fluorophenyl)methyl]sulfanyl}propan-1-amine
• Synonyms: 3-[(2-fluorobenzyl)thio]-1-propanamine

Database IDs

• CAS Number: 1123169-59-4
• MDL Number: MFCD12198498

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8772934
• LogD (pH = 7.4): -0.44263375
• Log P: 2.1461747
• Molar Refractivity: 56.6343 cm^3
• Polarizability: 21.927792 Å^3
• Polar Surface Area: 26.02 Å^2