2-[(2-aminoethyl)sulfanyl]-1,3-benzoxazole

• ChemBase ID: 307330
• Molecular Formular: C9H10N2OS
• Molecular Mass: 194.2535
• Monoisotopic Mass: 194.05138395
• SMILES: n1c(oc2c1cccc2)SCCN
• Canonical SMILES: NCCSc1nc2c(o1)cccc2
• InChI: InChI=1S/C9H10N2OS/c10-5-6-13-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6,10H2
• InChIKey: LIZDKHZOMRDDRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-aminoethyl)sulfanyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-[(2-aminoethyl)sulfanyl]-1,3-benzoxazole
• Synonyms: 2-(1,3-benzoxazol-2-ylthio)ethanamine

Database IDs

• CAS Number: 76111-71-2
• MDL Number: MFCD08059941

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.400048
• LogD (pH = 7.4): -0.37427685
• Log P: 1.5756633
• Molar Refractivity: 53.1083 cm^3
• Polarizability: 22.12647 Å^3
• Polar Surface Area: 52.05 Å^2