1-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 31068
• Molecular Formular: C13H13NS
• Molecular Mass: 215.31402
• Monoisotopic Mass: 215.07687042
• SMILES: C1(c2sccc2)c2c(CCN1)cccc2
• Canonical SMILES: c1csc(c1)C1NCCc2c1cccc2
• InChI: InChI=1S/C13H13NS/c1-2-5-11-10(4-1)7-8-14-13(11)12-6-3-9-15-12/h1-6,9,13-14H,7-8H2
• InChIKey: FHDLSGWIMXIQQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 1-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 1-(2-Thienyl)-1,2,3,4-tetrahydroisoquinoline; 1-Thiophen-2-yl-1,2,3,4-tetrahydro-isoquinoline

Database IDs

• MDL Number: MFCD00901002
• PubChem SID: 160994375
• PubChem CID: 2793643

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.59481436
• LogD (pH = 7.4): 2.310501
• Log P: 3.2686048
• Molar Refractivity: 63.7883 cm^3
• Polarizability: 24.824564 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false