5-amino-2,3,4,5-tetrahydro-1λ6-benzothiepine-1,1-dione

• ChemBase ID: 266534
• Molecular Formular: C10H13NO2S
• Molecular Mass: 211.28072
• Monoisotopic Mass: 211.06669966
• SMILES: S1(=O)(=O)c2c(C(N)CCC1)cccc2
• Canonical SMILES: NC1CCCS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C10H13NO2S/c11-9-5-3-7-14(12,13)10-6-2-1-4-8(9)10/h1-2,4,6,9H,3,5,7,11H2
• InChIKey: GJYAGSACOOAPDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2,3,4,5-tetrahydro-1λ^6-benzothiepine-1,1-dione
• IUPAC Traditional name: 5-amino-2,3,4,5-tetrahydro-1λ^6-benzothiepine-1,1-dione
• Synonyms: 5-amino-2,3,4,5-tetrahydro-1$l^{6}-benzothiepine-1,1-dione

Database IDs

• MDL Number: MFCD11207746
• PubChem SID: 164322444
• PubChem CID: 43155221

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1506712
• LogD (pH = 7.4): -0.55726314
• Log P: 0.5570766
• Molar Refractivity: 55.6632 cm^3
• Polarizability: 22.623169 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): -0.043

Product Information

• Purity: 95%