2-{[(5-bromothiophen-2-yl)methyl]sulfanyl}ethan-1-amine hydrochloride

• ChemBase ID: 255685
• Molecular Formular: C7H11BrClNS2
• Molecular Mass: 288.65594
• Monoisotopic Mass: 286.92048104
• SMILES: s1c(ccc1CSCCN)Br.Cl
• Canonical SMILES: NCCSCc1ccc(s1)Br.Cl
• InChI: InChI=1S/C7H10BrNS2.ClH/c8-7-2-1-6(11-7)5-10-4-3-9;/h1-2H,3-5,9H2;1H
• InChIKey: NYYYGMVOCJEWBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-bromothiophen-2-yl)methyl]sulfanyl}ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-{[(5-bromothiophen-2-yl)methyl]sulfanyl}ethanamine hydrochloride
• Synonyms: 2-{[(5-bromothien-2-yl)methyl]thio}ethanamine hydrochloride

Database IDs

• MDL Number: MFCD09971650
• PubChem SID: 164311595
• PubChem CID: 43810591

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.36978254
• LogD (pH = 7.4): 0.4003264
• Log P: 2.6352353
• Molar Refractivity: 55.5331 cm^3
• Polarizability: 21.949919 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 2.534

Product Information

• Purity: 95%