4-amino-6-chloro-3,4-dihydro-2H-1λ6-benzothiopyran-1,1-dione

• ChemBase ID: 238134
• Molecular Formular: C9H10ClNO2S
• Molecular Mass: 231.6992
• Monoisotopic Mass: 231.01207725
• SMILES: S1(=O)(=O)c2c(C(CC1)N)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)C(N)CCS2(=O)=O
• InChI: InChI=1S/C9H10ClNO2S/c10-6-1-2-9-7(5-6)8(11)3-4-14(9,12)13/h1-2,5,8H,3-4,11H2
• InChIKey: RCXZIISFWJVMFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-chloro-3,4-dihydro-2H-1λ^6-benzothiopyran-1,1-dione
• IUPAC Traditional name: 4-amino-6-chloro-3,4-dihydro-2H-1λ^6-benzothiopyran-1,1-dione
• Synonyms: 4-amino-6-chloro-3,4-dihydro-2H-1$l^{6}-benzothiopyran-1,1-dione

Database IDs

• MDL Number: MFCD11190750
• PubChem SID: 164294044
• PubChem CID: 43121170

CALCULATED PROPERTIES

• Acid pKa: 19.315027
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.981602
• LogD (pH = 7.4): -0.33973646
• Log P: 0.64375854
• Molar Refractivity: 55.8234 cm^3
• Polarizability: 22.695402 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 0.237

Product Information

• Purity: 95%