2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

• ChemBase ID: 68496
• Molecular Formular: C13H9NOS
• Molecular Mass: 227.28166
• Monoisotopic Mass: 227.04048491
• SMILES: S1c2c(NC(=O)c3c1cccc3)cccc2
• Canonical SMILES: O=C1Nc2ccccc2Sc2c1cccc2
• InChI: InChI=1S/C13H9NOS/c15-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)14-13/h1-8H,(H,14,15)
• InChIKey: RTERDTBXBYNZIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one; 2-thia-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• IUPAC Traditional name: 2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one; 2-thia-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• Synonyms: 10,11-Dihydro-11-oxodibenzo[b,f][1,4]thiazepine; 10,11-Dihydro-11-oxodibenz[b,f][1,4]thiazepine; 10,11-Dihydrodibenzo[b,f][1,4]thiazepin-11-one; Dibenzo[b,f][1,4]thiazepine-11(10-H)-one; NSC 653252; Dibenzo[b,f][1,4]thiazepine-11-[10H]one

Database IDs

• CAS Number: 3159-07-7
• MDL Number: MFCD00901197
• PubChem SID: 162034227
• PubChem CID: 374829

CALCULATED PROPERTIES

• Acid pKa: 10.802378
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2806323
• LogD (pH = 7.4): 3.2804708
• Log P: 3.2806342
• Molar Refractivity: 68.2176 cm^3
• Polarizability: 25.252645 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Off-White Solid
• Melting Point: >235°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%