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

• ChemBase ID: 18399
• Molecular Formular: C9H12FNS
• Molecular Mass: 185.2616832
• Monoisotopic Mass: 185.06744861
• SMILES: c1(c(F)cccc1)CSCCN
• Canonical SMILES: NCCSCc1ccccc1F
• InChI: InChI=1S/C9H12FNS/c10-9-4-2-1-3-8(9)7-12-6-5-11/h1-4H,5-7,11H2
• InChIKey: OFXJIZFPXNTYGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-fluorophenyl)methyl]sulfanyl}ethan-1-amine
• IUPAC Traditional name: 2-{[(2-fluorophenyl)methyl]sulfanyl}ethanamine
• Synonyms: 2-[(2-fluorobenzyl)thio]ethanamine; 2-(2-Fluoro-benzylsulfanyl)-ethylamine

Database IDs

• MDL Number: MFCD06655642
• PubChem SID: 160981706
• PubChem CID: 4962213

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0747677
• LogD (pH = 7.4): -0.3053648
• Log P: 1.9303074
• Molar Refractivity: 51.9229 cm^3
• Polarizability: 20.086853 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.126

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%