6-fluoro-3,4-dihydro-2H-1-benzothiopyran-4-amine hydrochloride

• ChemBase ID: 250732
• Molecular Formular: C9H11ClFNS
• Molecular Mass: 219.7067432
• Monoisotopic Mass: 219.02847626
• SMILES: c12c(SCCC2N)ccc(c1)F.Cl
• Canonical SMILES: Fc1ccc2c(c1)C(N)CCS2.Cl
• InChI: InChI=1S/C9H10FNS.ClH/c10-6-1-2-9-7(5-6)8(11)3-4-12-9;/h1-2,5,8H,3-4,11H2;1H
• InChIKey: XLHOXUKQTUIYPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-3,4-dihydro-2H-1-benzothiopyran-4-amine hydrochloride
• IUPAC Traditional name: 6-fluoro-3,4-dihydro-2H-1-benzothiopyran-4-amine hydrochloride
• Synonyms: 6-fluoro-3,4-dihydro-2H-thiochromen-4-ylamine hydrochloride

Database IDs

• MDL Number: MFCD07685849
• PubChem SID: 164306642
• PubChem CID: 16269878

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2618824
• LogD (pH = 7.4): -0.23947391
• Log P: 1.7143573
• Molar Refractivity: 50.1225 cm^3
• Polarizability: 19.339354 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): 1.797

Product Information

• Purity: 95%
• Salt Data: HCl