2-{[(6-chloropyridin-3-yl)methyl]sulfanyl}ethan-1-amine

• ChemBase ID: 266435
• Molecular Formular: C8H11ClN2S
• Molecular Mass: 202.70434
• Monoisotopic Mass: 202.03314704
• SMILES: n1c(Cl)ccc(c1)CSCCN
• Canonical SMILES: NCCSCc1ccc(nc1)Cl
• InChI: InChI=1S/C8H11ClN2S/c9-8-2-1-7(5-11-8)6-12-4-3-10/h1-2,5H,3-4,6,10H2
• InChIKey: MZWOYVMEXUAFHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(6-chloropyridin-3-yl)methyl]sulfanyl}ethan-1-amine
• IUPAC Traditional name: 2-{[(6-chloropyridin-3-yl)methyl]sulfanyl}ethanamine
• Synonyms: 2-{[(6-chloropyridin-3-yl)methyl]sulfanyl}ethan-1-amine

Database IDs

• MDL Number: MFCD11619875
• PubChem SID: 164322345
• PubChem CID: 43249530

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6109337
• LogD (pH = 7.4): -0.84156895
• Log P: 1.3941549
• Molar Refractivity: 55.4157 cm^3
• Polarizability: 21.467442 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.313

Product Information

• Purity: 95%