2-[(pyrimidin-2-ylsulfanyl)methyl]aniline

• ChemBase ID: 258938
• Molecular Formular: C11H11N3S
• Molecular Mass: 217.29014
• Monoisotopic Mass: 217.06736837
• SMILES: c1(ncccn1)SCc1c(N)cccc1
• Canonical SMILES: Nc1ccccc1CSc1ncccn1
• InChI: InChI=1S/C11H11N3S/c12-10-5-2-1-4-9(10)8-15-11-13-6-3-7-14-11/h1-7H,8,12H2
• InChIKey: HMCPUFGCOLMYBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(pyrimidin-2-ylsulfanyl)methyl]aniline
• IUPAC Traditional name: 2-[(pyrimidin-2-ylsulfanyl)methyl]aniline
• Synonyms: 2-[(pyrimidin-2-ylsulfanyl)methyl]aniline

Database IDs

• MDL Number: MFCD11136110
• PubChem SID: 164314848
• PubChem CID: 28412728

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1452243
• LogD (pH = 7.4): 2.1484663
• Log P: 2.1485078
• Molar Refractivity: 64.7894 cm^3
• Polarizability: 24.19288 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.181

Product Information

• Purity: 95%