5-isothiocyanato-2-methoxypyridine

• ChemBase ID: 268719
• Molecular Formular: C7H6N2OS
• Molecular Mass: 166.20034
• Monoisotopic Mass: 166.02008382
• SMILES: C(=Nc1cnc(cc1)OC)=S
• Canonical SMILES: S=C=Nc1ccc(nc1)OC
• InChI: InChI=1S/C7H6N2OS/c1-10-7-3-2-6(4-8-7)9-5-11/h2-4H,1H3
• InChIKey: PQZYHGMASSLVAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-isothiocyanato-2-methoxypyridine
• IUPAC Traditional name: 5-isothiocyanato-2-methoxypyridine
• Synonyms: 5-isothiocyanato-2-methoxypyridine

Database IDs

• MDL Number: MFCD11131118
• PubChem SID: 164324629
• PubChem CID: 12666025

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2141616
• LogD (pH = 7.4): 2.2141845
• Log P: 2.214185
• Molar Refractivity: 47.7407 cm^3
• Polarizability: 17.645771 Å^3
• Polar Surface Area: 34.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.142

Product Information

• Purity: 95%