methyl 2-[(pyridin-3-ylmethyl)sulfanyl]acetate

• ChemBase ID: 74195
• Molecular Formular: C9H11NO2S
• Molecular Mass: 197.25414
• Monoisotopic Mass: 197.0510496
• SMILES: n1cc(ccc1)CSCC(=O)OC
• Canonical SMILES: COC(=O)CSCc1cccnc1
• InChI: InChI=1S/C9H11NO2S/c1-12-9(11)7-13-6-8-3-2-4-10-5-8/h2-5H,6-7H2,1H3
• InChIKey: OCFOEGVGGPQUAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(pyridin-3-ylmethyl)sulfanyl]acetate
• IUPAC Traditional name: methyl 2-[(pyridin-3-ylmethyl)sulfanyl]acetate
• Synonyms: Methyl 2-(3-picolylthio)acetate

Database IDs

• MDL Number: MFCD00831043
• PubChem SID: 162039114
• PubChem CID: 2736935

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8607662
• LogD (pH = 7.4): 0.9380408
• Log P: 0.9391457
• Molar Refractivity: 52.3979 cm^3
• Polarizability: 20.62982 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 126-130°C/0.1mm

Safety Information

• Storage Warning: Irritant