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

• ChemBase ID: 63836
• Molecular Formular: C9H10BrNO2S
• Molecular Mass: 276.1502
• Monoisotopic Mass: 274.96156157
• SMILES: S1(=O)(=O)c2c(C(CC1)N)cc(cc2)Br
• Canonical SMILES: Brc1ccc2c(c1)C(N)CCS2(=O)=O
• InChI: InChI=1S/C9H10BrNO2S/c10-6-1-2-9-7(5-6)8(11)3-4-14(9,12)13/h1-2,5,8H,3-4,11H2
• InChIKey: KJUYFPJSIRWYOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 916420-34-3
• MDL Number: MFCD09025782
• PubChem SID: 162029575
• PubChem CID: 43345410

CALCULATED PROPERTIES

• Acid pKa: 19.312662
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8285435
• LogD (pH = 7.4): -0.19224459
• Log P: 0.8084665
• Molar Refractivity: 58.6414 cm^3
• Polarizability: 23.651258 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%