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

• ChemBase ID: 250887
• Molecular Formular: C9H11Cl2NS
• Molecular Mass: 236.16134
• Monoisotopic Mass: 234.99892572
• SMILES: c12c(SCCC2N)ccc(c1)Cl.Cl
• Canonical SMILES: Clc1ccc2c(c1)C(N)CCS2.Cl
• InChI: InChI=1S/C9H10ClNS.ClH/c10-6-1-2-9-7(5-6)8(11)3-4-12-9;/h1-2,5,8H,3-4,11H2;1H
• InChIKey: MUERRAOQPFXTNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07838331
• PubChem SID: 164306797
• PubChem CID: 16276611

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.80599594
• LogD (pH = 7.4): 0.17976825
• Log P: 2.1757
• Molar Refractivity: 54.7109 cm^3
• Polarizability: 21.548527 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280 - 282°C
• Hydrophobicity(logP): 2.367

Product Information

• Purity: 95%
• Salt Data: HCl