3,4-dihydro-2H-1,4-benzoxazine-3-thione

• ChemBase ID: 89333
• Molecular Formular: C8H7NOS
• Molecular Mass: 165.21228
• Monoisotopic Mass: 165.02483485
• SMILES: O1c2c(cccc2)NC(=S)C1
• Canonical SMILES: S=C1COc2c(N1)cccc2
• InChI: InChI=1S/C8H7NOS/c11-8-5-10-7-4-2-1-3-6(7)9-8/h1-4H,5H2,(H,9,11)
• InChIKey: MFPHAWZIKUKQOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1,4-benzoxazine-3-thione
• IUPAC Traditional name: 2,4-dihydro-1,4-benzoxazine-3-thione
• Synonyms: 3,4-Dihydro-3-thioxo-2H-1,4-benzoxazine; 2H-1,4-Benzoxazine-3(4H)-thione

Database IDs

• MDL Number: MFCD00269330
• PubChem SID: 162076213
• PubChem CID: 2735465

CALCULATED PROPERTIES

• Acid pKa: 9.998868
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6444705
• LogD (pH = 7.4): 1.6434456
• Log P: 1.6444836
• Molar Refractivity: 48.816 cm^3
• Polarizability: 18.533094 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant