1-[(2-aminoethyl)sulfanyl]-2-methylpropan-2-ol

• ChemBase ID: 275696
• Molecular Formular: C6H15NOS
• Molecular Mass: 149.2544
• Monoisotopic Mass: 149.08743511
• SMILES: C(O)(CSCCN)(C)C
• Canonical SMILES: NCCSCC(O)(C)C
• InChI: InChI=1S/C6H15NOS/c1-6(2,8)5-9-4-3-7/h8H,3-5,7H2,1-2H3
• InChIKey: ROQPMIJLEAOKRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-aminoethyl)sulfanyl]-2-methylpropan-2-ol
• IUPAC Traditional name: 1-[(2-aminoethyl)sulfanyl]-2-methylpropan-2-ol
• Synonyms: 1-[(2-aminoethyl)sulfanyl]-2-methylpropan-2-ol

Database IDs

• MDL Number: MFCD12764815
• PubChem SID: 164331606
• PubChem CID: 54593816

CALCULATED PROPERTIES

• Acid pKa: 15.028239
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.0909643
• LogD (pH = 7.4): -2.3235953
• Log P: -0.08572547
• Molar Refractivity: 42.5972 cm^3
• Polarizability: 16.988523 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.028

Product Information

• Purity: 95%