1-[(2-aminoethyl)sulfanyl]-2-fluorobenzene

• ChemBase ID: 274550
• Molecular Formular: C8H10FNS
• Molecular Mass: 171.2351032
• Monoisotopic Mass: 171.05179855
• SMILES: c1(c(F)cccc1)SCCN
• Canonical SMILES: NCCSc1ccccc1F
• InChI: InChI=1S/C8H10FNS/c9-7-3-1-2-4-8(7)11-6-5-10/h1-4H,5-6,10H2
• InChIKey: DMQOBNMJTFEKLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-aminoethyl)sulfanyl]-2-fluorobenzene
• IUPAC Traditional name: 1-[(2-aminoethyl)sulfanyl]-2-fluorobenzene
• Synonyms: 1-[(2-aminoethyl)sulfanyl]-2-fluorobenzene

Database IDs

• MDL Number: MFCD09936291
• PubChem SID: 164330460
• PubChem CID: 24697531

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2993325
• LogD (pH = 7.4): -0.35168052
• Log P: 1.6874957
• Molar Refractivity: 47.1863 cm^3
• Polarizability: 18.237272 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.942

Product Information

• Purity: 95%