methyl 2-(quinoxalin-2-ylsulfanyl)acetate

• ChemBase ID: 40595
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: n1c(SCC(=O)OC)cnc2c1cccc2
• Canonical SMILES: COC(=O)CSc1cnc2c(n1)cccc2
• InChI: InChI=1S/C11H10N2O2S/c1-15-11(14)7-16-10-6-12-8-4-2-3-5-9(8)13-10/h2-6H,7H2,1H3
• InChIKey: FFNDQVKOWUSXQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(quinoxalin-2-ylsulfanyl)acetate
• IUPAC Traditional name: methyl 2-(quinoxalin-2-ylsulfanyl)acetate
• Synonyms: Methyl 2-(2-quinoxalinylsulfanyl)acetate

Database IDs

• CAS Number: 55338-14-2
• MDL Number: MFCD00138690
• PubChem SID: 162045358
• PubChem CID: 2763606

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8342829
• LogD (pH = 7.4): 1.8342963
• Log P: 1.8342965
• Molar Refractivity: 61.5241 cm^3
• Polarizability: 25.406317 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95 °C; 93-95°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%