2-(tert-butylsulfanyl)ethan-1-amine

• ChemBase ID: 28576
• Molecular Formular: C6H15NS
• Molecular Mass: 133.255
• Monoisotopic Mass: 133.09252049
• SMILES: C(SCCN)(C)(C)C
• Canonical SMILES: NCCSC(C)(C)C
• InChI: InChI=1S/C6H15NS/c1-6(2,3)8-5-4-7/h4-5,7H2,1-3H3
• InChIKey: NXALBHIRLFDURB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butylsulfanyl)ethan-1-amine
• IUPAC Traditional name: 2-(tert-butylsulfanyl)ethanamine
• Synonyms: 2-(tert-butylthio)ethylamine; 2-(tert-Butylthio)ethanamine; 2-(tert-butylsulfanyl)ethan-1-amine; 2-(tert-Butylthio)ethanamine

Database IDs

• CAS Number: 22572-38-9
• MDL Number: MFCD00235190
• PubChem SID: 160991883
• PubChem CID: 2774519

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.0954416
• LogD (pH = 7.4): -1.3248335
• Log P: 0.909536
• Molar Refractivity: 40.9979 cm^3
• Polarizability: 16.388697 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.327

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C6H15NS

DETAILS

Sigma Aldrich - CBR00019

Other Notes
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Legal Information
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