2-(dimethylamino)-2-methylpropane-1-thiol

• ChemBase ID: 235273
• Molecular Formular: C6H15NS
• Molecular Mass: 133.255
• Monoisotopic Mass: 133.09252049
• SMILES: C(N(C)C)(CS)(C)C
• Canonical SMILES: SCC(N(C)C)(C)C
• InChI: InChI=1S/C6H15NS/c1-6(2,5-8)7(3)4/h8H,5H2,1-4H3
• InChIKey: NWIFEWYFKMQGGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-methylpropane-1-thiol
• IUPAC Traditional name: 2-(dimethylamino)-2-methylpropane-1-thiol
• Synonyms: dimethyl(2-methyl-1-sulfanylpropan-2-yl)amine

Database IDs

• MDL Number: MFCD22196382
• PubChem SID: 164291183
• PubChem CID: 20230079

CALCULATED PROPERTIES

• Acid pKa: 10.292442
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.0822008
• LogD (pH = 7.4): -0.7686066
• Log P: 0.9266117
• Molar Refractivity: 41.52 cm^3
• Polarizability: 16.381214 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.354

Product Information

• Purity: 95%