4-[(methylsulfanyl)methyl]pyridin-2-amine

• ChemBase ID: 276764
• Molecular Formular: C7H10N2S
• Molecular Mass: 154.2327
• Monoisotopic Mass: 154.05646933
• SMILES: c1(nccc(c1)CSC)N
• Canonical SMILES: CSCc1ccnc(c1)N
• InChI: InChI=1S/C7H10N2S/c1-10-5-6-2-3-9-7(8)4-6/h2-4H,5H2,1H3,(H2,8,9)
• InChIKey: UQSOFBRAWXUTLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(methylsulfanyl)methyl]pyridin-2-amine
• IUPAC Traditional name: 4-[(methylsulfanyl)methyl]pyridin-2-amine
• Synonyms: 4-[(methylthio)methyl]pyridin-2-amine

Database IDs

• MDL Number: MFCD16765791
• PubChem SID: 164332674
• PubChem CID: 9920434

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.32173598
• LogD (pH = 7.4): 1.3093568
• Log P: 1.3921338
• Molar Refractivity: 46.4105 cm^3
• Polarizability: 17.310106 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.211

Product Information

• Purity: 95%