2-{[(4-tert-butylphenyl)methyl]sulfanyl}ethan-1-amine

• ChemBase ID: 77639
• Molecular Formular: C13H21NS
• Molecular Mass: 223.37754
• Monoisotopic Mass: 223.13947068
• SMILES: S(Cc1ccc(cc1)C(C)(C)C)CCN
• Canonical SMILES: NCCSCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C13H21NS/c1-13(2,3)12-6-4-11(5-7-12)10-15-9-8-14/h4-7H,8-10,14H2,1-3H3
• InChIKey: LNKKHWPAUNSIQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-tert-butylphenyl)methyl]sulfanyl}ethan-1-amine
• IUPAC Traditional name: 2-{[(4-tert-butylphenyl)methyl]sulfanyl}ethanamine
• Synonyms: 2-(4-tert-Butylbenzylthio)ethylamine 95+%

Database IDs

• MDL Number: MFCD01764883
• PubChem SID: 162042511
• PubChem CID: 2735659

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.32757843
• LogD (pH = 7.4): 1.0968792
• Log P: 3.3326616
• Molar Refractivity: 70.3724 cm^3
• Polarizability: 27.786911 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 150°C/0.5mm

Safety Information

• Storage Warning: Irritant