4-amino-3,4-dihydro-1H-2$l^{6}-benzothiopyran-2,2-dione hydrochloride

• ChemBase ID: 64622
• Molecular Formular: C9H12ClNO2S
• Molecular Mass: 233.71508
• Monoisotopic Mass: 233.02772731
• SMILES: c1ccc2c(c1)C(CS(=O)(=O)C2)N.Cl
• Canonical SMILES: NC1CS(=O)(=O)Cc2c1cccc2.Cl
• InChI: InChI=1S/C9H11NO2S.ClH/c10-9-6-13(11,12)5-7-3-1-2-4-8(7)9;/h1-4,9H,5-6,10H2;1H
• InChIKey: JPSRQJVVIKWEKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3,4-dihydro-1H-2$l^{6}-benzothiopyran-2,2-dione hydrochloride; 4-amino-3,4-dihydro-1H-2λ^6-benzothiopyran-2,2-dione hydrochloride
• IUPAC Traditional name: 4-amino-3,4-dihydro-1H-2$l^{6}-benzothiopyran-2,2-dione hydrochloride; 4-amino-3,4-dihydro-1H-2λ^6-benzothiopyran-2,2-dione hydrochloride
• Synonyms: 4-Amino-3,4-dihydro-1H-isothiochromene 2,2-dioxide hydrochloride; 3,4-Dihydro-1H-isothiochromen-4-amine 2,2-dioxide hydrochloride; 4-Amino-3,4-dihydro-1H-2-benzothiopyran 2,2-dioxide hydrochloride; 4-Aminoisothiochroman 2,2-dioxide hydrochloride; 4H-Amino-1,3-dihydroisothiochromen-1,1-dioxide hydrochloride

Database IDs

• CAS Number: 1187830-61-0
• MDL Number: MFCD11616514
• PubChem SID: 162030361
• PubChem CID: 45789657

CALCULATED PROPERTIES

• Acid pKa: 18.98275
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.525849
• LogD (pH = 7.4): -0.8367769
• Log P: -0.25810963
• Molar Refractivity: 50.7406 cm^3
• Polarizability: 20.817707 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%