{2-[(4-methylphenyl)sulfanyl]pyridin-3-yl}methanol

• ChemBase ID: 41041
• Molecular Formular: C13H13NOS
• Molecular Mass: 231.31342
• Monoisotopic Mass: 231.07178504
• SMILES: c1(c(CO)cccn1)Sc1ccc(cc1)C
• Canonical SMILES: OCc1cccnc1Sc1ccc(cc1)C
• InChI: InChI=1S/C13H13NOS/c1-10-4-6-12(7-5-10)16-13-11(9-15)3-2-8-14-13/h2-8,15H,9H2,1H3
• InChIKey: RSXCFLONDAMSEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(4-methylphenyl)sulfanyl]pyridin-3-yl}methanol
• IUPAC Traditional name: {2-[(4-methylphenyl)sulfanyl]pyridin-3-yl}methanol
• Synonyms: {2-[(4-Methylphenyl)sulfanyl]-3-pyridinyl}methanol

Database IDs

• CAS Number: 338982-27-7
• MDL Number: MFCD00794340
• PubChem SID: 162045804
• PubChem CID: 2763771

CALCULATED PROPERTIES

• Acid pKa: 14.493
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2844448
• LogD (pH = 7.4): 3.2848468
• Log P: 3.284852
• Molar Refractivity: 68.7558 cm^3
• Polarizability: 26.298542 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 124 °C; 121-124°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%