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

• ChemBase ID: 249276
• Molecular Formular: C7H10BrNS2
• Molecular Mass: 252.195
• Monoisotopic Mass: 250.94380333
• SMILES: s1c(ccc1CSCCN)Br
• Canonical SMILES: NCCSCc1ccc(s1)Br
• InChI: InChI=1S/C7H10BrNS2/c8-7-2-1-6(11-7)5-10-4-3-9/h1-2H,3-5,9H2
• InChIKey: KRZFYDVQBUKAOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655664
• PubChem SID: 164305186
• PubChem CID: 4962235

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

• Hydrophobicity(logP): 2.534

Product Information

• Purity: 95%