8-fluoro-3,4-dihydro-2H-1-benzothiopyran-4-amine

• ChemBase ID: 257119
• Molecular Formular: C9H10FNS
• Molecular Mass: 183.2458032
• Monoisotopic Mass: 183.05179855
• SMILES: c12c(C(N)CCS1)cccc2F
• Canonical SMILES: NC1CCSc2c1cccc2F
• InChI: InChI=1S/C9H10FNS/c10-7-3-1-2-6-8(11)4-5-12-9(6)7/h1-3,8H,4-5,11H2
• InChIKey: RSQICZUGVXJDHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-3,4-dihydro-2H-1-benzothiopyran-4-amine
• IUPAC Traditional name: 8-fluoro-3,4-dihydro-2H-1-benzothiopyran-4-amine
• Synonyms: 8-fluoro-3,4-dihydro-2H-thiochromen-4-ylamine

Database IDs

• MDL Number: MFCD08271807
• PubChem SID: 164313029
• PubChem CID: 16226821

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2646873
• LogD (pH = 7.4): -0.26066184
• Log P: 1.7143573
• Molar Refractivity: 50.1225 cm^3
• Polarizability: 19.347395 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 1.797

Product Information

• Purity: 95%