4-methyl-5,6,7,8-tetrahydro-1H-2λ6,1,3-benzothiadiazine-2,2-dione

• ChemBase ID: 43210
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: S1(=O)(=O)N=C(C2=C(N1)CCCC2)C
• Canonical SMILES: CC1=NS(=O)(=O)NC2=C1CCCC2
• InChI: InChI=1S/C8H12N2O2S/c1-6-7-4-2-3-5-8(7)10-13(11,12)9-6/h10H,2-5H2,1H3
• InChIKey: VAPCXHGATLFDOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5,6,7,8-tetrahydro-1H-2λ^6,1,3-benzothiadiazine-2,2-dione; 4-methyl-5,6,7,8-tetrahydro-1H-2$l^{6},1,3-benzothiadiazine-2,2-dione
• IUPAC Traditional name: 4-methyl-5,6,7,8-tetrahydro-1H-2λ^6,1,3-benzothiadiazine-2,2-dione; 4-methyl-5,6,7,8-tetrahydro-1H-2$l^{6},1,3-benzothiadiazine-2,2-dione
• Synonyms: 4-Methyl-5,6,7,8-tetrahydro-2lambda~6~,1,3-benzothiadiazine-2,2(1H)-dione; 4-Methyl-5,6,7,8-tetrahydro-2,1,3-benzothiadiazine-2,2(1H)-dione; 4-Methyl-5,6,7,8-tetrahydro-2lambda~6~,1,3-benzothiadiazine-2,2(1H)-dione

Database IDs

• CAS Number: 3580-37-8
• MDL Number: MFCD08443994
• PubChem SID: 162047973
• PubChem CID: 15640934

CALCULATED PROPERTIES

• Acid pKa: 8.996791
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.08305565
• LogD (pH = 7.4): 0.07357708
• Log P: 0.08318696
• Molar Refractivity: 50.7533 cm^3
• Polarizability: 19.851324 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 181 °C; 180-181°C

Safety Information

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

Product Information

• Purity: >95%