3-methyl-2,3-dihydro-1,3-benzoxazole-2-thione

• ChemBase ID: 89477
• Molecular Formular: C8H7NOS
• Molecular Mass: 165.21228
• Monoisotopic Mass: 165.02483485
• SMILES: o1c2c(cccc2)n(c1=S)C
• Canonical SMILES: Cn1c(=S)oc2c1cccc2
• InChI: InChI=1S/C8H7NOS/c1-9-6-4-2-3-5-7(6)10-8(9)11/h2-5H,1H3
• InChIKey: VMOIPIVQHVFUFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2,3-dihydro-1,3-benzoxazole-2-thione
• IUPAC Traditional name: 3-methyl-1,3-benzoxazole-2-thione
• Synonyms: 3-Methyl-3H-benzoxazole-2-thione; 3-methyl-1,3-benzoxazole-2(3H)-thione

Database IDs

• CAS Number: 13673-63-7
• MDL Number: MFCD00459943
• PubChem SID: 162076357
• PubChem CID: 139538

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.085562
• LogD (pH = 7.4): 2.0855622
• Log P: 2.0855622
• Molar Refractivity: 47.371 cm^3
• Polarizability: 18.544043 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-135°C

Product Information

• Purity: 97%