2-(ethylsulfanyl)-1,3-benzoxazol-6-amine

• ChemBase ID: 312544
• Molecular Formular: C9H10N2OS
• Molecular Mass: 194.2535
• Monoisotopic Mass: 194.05138395
• SMILES: n1c(oc2c1ccc(c2)N)SCC
• Canonical SMILES: CCSc1nc2c(o1)cc(cc2)N
• InChI: InChI=1S/C9H10N2OS/c1-2-13-9-11-7-4-3-6(10)5-8(7)12-9/h3-5H,2,10H2,1H3
• InChIKey: OJWYWNNMSWKNLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylsulfanyl)-1,3-benzoxazol-6-amine
• IUPAC Traditional name: 2-(ethylsulfanyl)-1,3-benzoxazol-6-amine
• Synonyms: 2-(ethylthio)-1,3-benzoxazol-6-amine

Database IDs

• CAS Number: 874463-07-7
• MDL Number: MFCD08691959

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0560305
• LogD (pH = 7.4): 2.0564315
• Log P: 2.0564365
• Molar Refractivity: 54.4535 cm^3
• Polarizability: 21.72387 Å^3
• Polar Surface Area: 52.05 Å^2