(1S)-1-[4-(thiophen-2-yl)phenyl]ethan-1-amine

• ChemBase ID: 280770
• Molecular Formular: C12H13NS
• Molecular Mass: 203.30332
• Monoisotopic Mass: 203.07687042
• SMILES: c1(sccc1)c1ccc(cc1)[C@@H](N)C
• Canonical SMILES: C[C@@H](c1ccc(cc1)c1cccs1)N
• InChI: InChI=1S/C12H13NS/c1-9(13)10-4-6-11(7-5-10)12-3-2-8-14-12/h2-9H,13H2,1H3/t9-/m0/s1
• InChIKey: CZPBHPBBSDXKIG-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[4-(thiophen-2-yl)phenyl]ethan-1-amine
• IUPAC Traditional name: (1S)-1-[4-(thiophen-2-yl)phenyl]ethanamine
• Synonyms: (1S)-1-(4-thien-2-ylphenyl)ethanamine

Database IDs

• MDL Number: MFCD08057567
• PubChem SID: 180666301
• PubChem CID: 25324481

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.06271477
• LogD (pH = 7.4): 0.7353059
• Log P: 2.9399626
• Molar Refractivity: 60.9763 cm^3
• Polarizability: 25.217947 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.147

Product Information

• Purity: 95%