{6-[4-(ethylsulfanyl)phenyl]pyridin-3-yl}methanol

• ChemBase ID: 811691
• Molecular Formular: C14H15NOS
• Molecular Mass: 245.34
• Monoisotopic Mass: 245.08743511
• SMILES: C(O)c1cnc(cc1)c1ccc(cc1)SCC
• Canonical SMILES: CCSc1ccc(cc1)c1ccc(cn1)CO
• InChI: InChI=1S/C14H15NOS/c1-2-17-13-6-4-12(5-7-13)14-8-3-11(10-16)9-15-14/h3-9,16H,2,10H2,1H3
• InChIKey: PJFGFYZNAUQBBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {6-[4-(ethylsulfanyl)phenyl]pyridin-3-yl}methanol
• IUPAC Traditional name: {6-[4-(ethylsulfanyl)phenyl]pyridin-3-yl}methanol
• Synonyms: (6-[4-(ETHYLTHIO)PHENYL]PYRIDIN-3-YL)METHANOL

Database IDs

• CAS Number: 887974-58-5

CALCULATED PROPERTIES

• Acid pKa: 14.706679
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.888831
• LogD (pH = 7.4): 2.902371
• Log P: 2.9025464
• Molar Refractivity: 73.0379 cm^3
• Polarizability: 29.621923 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%