thieno[3,2-b]thiophen-2-ylmethanamine hydrochloride

• ChemBase ID: 74703
• Molecular Formular: C7H8ClNS2
• Molecular Mass: 205.72812
• Monoisotopic Mass: 204.97866894
• SMILES: s1c2c(cc1)sc(c2)CN.Cl
• Canonical SMILES: NCc1sc2c(c1)scc2.Cl
• InChI: InChI=1S/C7H7NS2.ClH/c8-4-5-3-7-6(10-5)1-2-9-7;/h1-3H,4,8H2;1H
• InChIKey: KUQIZHGWYJUOOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thieno[3,2-b]thiophen-2-ylmethanamine hydrochloride
• IUPAC Traditional name: thieno[3,2-b]thiophen-2-ylmethanamine hydrochloride
• Synonyms: 2-(Aminomethyl)thieno[3,2-b]thiophene hydrochloride

Database IDs

• MDL Number: MFCD09702427
• PubChem SID: 162039622
• PubChem CID: 44118771

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.81718683
• LogD (pH = 7.4): 0.6728955
• Log P: 1.9940265
• Molar Refractivity: 44.5455 cm^3
• Polarizability: 18.522432 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant