3-amino-1-(thiophen-2-yl)butan-1-ol

• ChemBase ID: 242143
• Molecular Formular: C8H13NOS
• Molecular Mass: 171.25992
• Monoisotopic Mass: 171.07178504
• SMILES: c1(sccc1)C(CC(N)C)O
• Canonical SMILES: CC(CC(c1cccs1)O)N
• InChI: InChI=1S/C8H13NOS/c1-6(9)5-7(10)8-3-2-4-11-8/h2-4,6-7,10H,5,9H2,1H3
• InChIKey: MLZPXVVKOVENGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(thiophen-2-yl)butan-1-ol
• IUPAC Traditional name: 3-amino-1-(thiophen-2-yl)butan-1-ol
• Synonyms: 3-amino-1-(thiophen-2-yl)butan-1-ol

Database IDs

• MDL Number: MFCD22565989
• PubChem SID: 164298053
• PubChem CID: 66989084

CALCULATED PROPERTIES

• Acid pKa: 14.007513
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1564918
• LogD (pH = 7.4): -1.5265111
• Log P: 0.85809547
• Molar Refractivity: 46.668 cm^3
• Polarizability: 18.489101 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.586

Product Information

• Purity: 95%