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

• ChemBase ID: 64621
• Molecular Formular: C9H10BrNO2S
• Molecular Mass: 276.1502
• Monoisotopic Mass: 274.96156157
• SMILES: c1(ccc2c(c1)C(CS(=O)(=O)C2)N)Br
• Canonical SMILES: Brc1ccc2c(c1)C(N)CS(=O)(=O)C2
• InChI: InChI=1S/C9H10BrNO2S/c10-7-2-1-6-4-14(12,13)5-9(11)8(6)3-7/h1-3,9H,4-5,11H2
• InChIKey: PULIRAMXTGWLKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 916420-32-1
• MDL Number: MFCD09025780
• PubChem SID: 162030360
• PubChem CID: 44118274

CALCULATED PROPERTIES

• Acid pKa: 18.744137
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6937906
• LogD (pH = 7.4): -0.013729051
• Log P: 0.510643
• Molar Refractivity: 58.3634 cm^3
• Polarizability: 23.682026 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/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%