2-[(2-aminoethyl)sulfanyl]pyridine

• ChemBase ID: 306847
• Molecular Formular: C7H10N2S
• Molecular Mass: 154.2327
• Monoisotopic Mass: 154.05646933
• SMILES: n1c(SCCN)cccc1
• Canonical SMILES: NCCSc1ccccn1
• InChI: InChI=1S/C7H10N2S/c8-4-6-10-7-3-1-2-5-9-7/h1-3,5H,4,6,8H2
• InChIKey: QZWULHZPKLFOQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-aminoethyl)sulfanyl]pyridine
• IUPAC Traditional name: 2-[(2-aminoethyl)sulfanyl]pyridine
• Synonyms: 2-(2-pyridinylthio)ethanamine

Database IDs

• CAS Number: 42416-20-6
• MDL Number: MFCD04225888

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.062567
• LogD (pH = 7.4): -1.093792
• Log P: 0.9215788
• Molar Refractivity: 45.1265 cm^3
• Polarizability: 17.704803 Å^3
• Polar Surface Area: 38.91 Å^2