[2-(methylsulfanyl)pyridin-4-yl]methanamine

• ChemBase ID: 246557
• Molecular Formular: C7H10N2S
• Molecular Mass: 154.2327
• Monoisotopic Mass: 154.05646933
• SMILES: n1c(SC)cc(CN)cc1
• Canonical SMILES: CSc1nccc(c1)CN
• InChI: InChI=1S/C7H10N2S/c1-10-7-4-6(5-8)2-3-9-7/h2-4H,5,8H2,1H3
• InChIKey: WUQAMFZTFZEJDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(methylsulfanyl)pyridin-4-yl]methanamine
• IUPAC Traditional name: [2-(methylsulfanyl)pyridin-4-yl]methanamine
• Synonyms: [2-(methylsulfanyl)pyridin-4-yl]methanamine

Database IDs

• MDL Number: MFCD12779645
• PubChem SID: 164302467
• PubChem CID: 61023047

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8479396
• LogD (pH = 7.4): -0.6963126
• Log P: 1.1040165
• Molar Refractivity: 45.4469 cm^3
• Polarizability: 17.699375 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.736

Product Information

• Purity: 95%