4-amino-3,4-dihydro-2H-1λ6-benzothiopyran-1,1-dione hydrochloride

• ChemBase ID: 251806
• Molecular Formular: C9H12ClNO2S
• Molecular Mass: 233.71508
• Monoisotopic Mass: 233.02772731
• SMILES: S1(=O)(=O)c2c(C(CC1)N)cccc2.Cl
• Canonical SMILES: NC1CCS(=O)(=O)c2c1cccc2.Cl
• InChI: InChI=1S/C9H11NO2S.ClH/c10-8-5-6-13(11,12)9-4-2-1-3-7(8)9;/h1-4,8H,5-6,10H2;1H
• InChIKey: GKPLTSUHDQQPNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3,4-dihydro-2H-1λ^6-benzothiopyran-1,1-dione hydrochloride
• IUPAC Traditional name: 4-amino-3,4-dihydro-2H-1λ^6-benzothiopyran-1,1-dione hydrochloride
• Synonyms: 1,1-dioxido-3,4-dihydro-2H-thiochromen-4-ylamine hydrochloride

Database IDs

• CAS Number: 103659-91-2
• MDL Number: MFCD07838334
• PubChem SID: 164307716
• PubChem CID: 16276612

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -2.6484032
• LogD (pH = 7.4): -1.0413567
• Log P: 0.03971388
• Molar Refractivity: 51.0186 cm^3
• Polarizability: 20.784433 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 19.316147
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 256 - 258°C
• Hydrophobicity(logP): -0.602

Product Information

• Purity: 95%
• Salt Data: HCl