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

• ChemBase ID: 246608
• Molecular Formular: C9H12ClNS
• Molecular Mass: 201.71628
• Monoisotopic Mass: 201.03789807
• SMILES: c12c(SCCC1N)cccc2.Cl
• Canonical SMILES: NC1CCSc2c1cccc2.Cl
• InChI: InChI=1S/C9H11NS.ClH/c10-8-5-6-11-9-4-2-1-3-7(8)9;/h1-4,8H,5-6,10H2;1H
• InChIKey: TXPWNJPROMVYBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 15857-70-2
• MDL Number: MFCD00035263
• PubChem SID: 164302518
• PubChem CID: 85920

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.4217979
• LogD (pH = 7.4): -0.52981573
• Log P: 1.5716553
• Molar Refractivity: 49.9061 cm^3
• Polarizability: 19.718767 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): 1.598

Product Information

• Purity: 95%
• Salt Data: HCl