5-nitro-2,3-dihydro-1,3-benzoxazole-2-thione

• ChemBase ID: 286897
• Molecular Formular: C7H4N2O3S
• Molecular Mass: 196.18326
• Monoisotopic Mass: 195.994263
• SMILES: S=c1oc2ccc([N+](=O)[O-])cc2[nH]1
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)[nH]c(=S)o2
• InChI: InChI=1S/C7H4N2O3S/c10-9(11)4-1-2-6-5(3-4)8-7(13)12-6/h1-3H,(H,8,13)
• InChIKey: FQOGSTGLRLMQOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2,3-dihydro-1,3-benzoxazole-2-thione
• IUPAC Traditional name: 5-nitro-3H-1,3-benzoxazole-2-thione
• Synonyms: 5-Nitrobenzo[d]oxazole-2(3H)-thione

Database IDs

• CAS Number: 22876-21-7
• MDL Number: MFCD00785214
• PubChem SID: 180672428
• PubChem CID: 786293

CALCULATED PROPERTIES

• Acid pKa: 10.520859
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1614764
• LogD (pH = 7.4): 2.161168
• Log P: 2.1614804
• Molar Refractivity: 50.5756 cm^3
• Polarizability: 18.60366 Å^3
• Polar Surface Area: 64.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%