5-tert-butyl-2-phenylthiophen-3-amine

• ChemBase ID: 91867
• Molecular Formular: C14H17NS
• Molecular Mass: 231.35648
• Monoisotopic Mass: 231.10817055
• SMILES: s1c(c(N)cc1C(C)(C)C)c1ccccc1
• Canonical SMILES: Nc1cc(sc1c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C14H17NS/c1-14(2,3)12-9-11(15)13(16-12)10-7-5-4-6-8-10/h4-9H,15H2,1-3H3
• InChIKey: KLTAGHODUCDSBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-2-phenylthiophen-3-amine
• IUPAC Traditional name: 5-tert-butyl-2-phenylthiophen-3-amine
• Synonyms: 3-Amino-5-tert-butyl-phenylthiophene, tech.

Database IDs

• MDL Number: MFCD02180791
• PubChem SID: 162078565
• PubChem CID: 2735291

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.246189
• LogD (pH = 7.4): 4.246189
• Log P: 4.246189
• Molar Refractivity: 71.2345 cm^3
• Polarizability: 28.393822 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 156-158°C/0.15mm

Safety Information

• Storage Warning: Irritant