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

• ChemBase ID: 244730
• Molecular Formular: C8H12N2S
• Molecular Mass: 168.25928
• Monoisotopic Mass: 168.07211939
• SMILES: n1c(cc(CSCC)cc1)N
• Canonical SMILES: CCSCc1ccnc(c1)N
• InChI: InChI=1S/C8H12N2S/c1-2-11-6-7-3-4-10-8(9)5-7/h3-5H,2,6H2,1H3,(H2,9,10)
• InChIKey: KPGHJIJIUVNBBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16765699
• PubChem SID: 164300640
• PubChem CID: 62466943

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5747752
• LogD (pH = 7.4): 1.5623895
• Log P: 1.6451638
• Molar Refractivity: 51.2083 cm^3
• Polarizability: 19.15493 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.595

Product Information

• Purity: 95%