2-[(2-aminoethyl)sulfanyl]pyridine dihydrochloride

• ChemBase ID: 55129
• Molecular Formular: C7H12Cl2N2S
• Molecular Mass: 227.15458
• Monoisotopic Mass: 226.00982475
• SMILES: c1cc(ncc1)SCCN.Cl.Cl
• Canonical SMILES: NCCSc1ccccn1.Cl.Cl
• InChI: InChI=1S/C7H10N2S.2ClH/c8-4-6-10-7-3-1-2-5-9-7;;/h1-3,5H,4,6,8H2;2*1H
• InChIKey: BGIQYSPQXGGCOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-aminoethyl)sulfanyl]pyridine dihydrochloride
• IUPAC Traditional name: 2-[(2-aminoethyl)sulfanyl]pyridine dihydrochloride
• Synonyms: [2-(Pyridin-2-ylthio)ethyl]amine dihydrochloride

Database IDs

• CAS Number: 42416-20-6
• MDL Number: MFCD18205888
• PubChem SID: 162059892
• PubChem CID: 14065323

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
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false