2-[bis(propan-2-yl)amino]ethane-1-thiol

• ChemBase ID: 244386
• Molecular Formular: C8H19NS
• Molecular Mass: 161.30816
• Monoisotopic Mass: 161.12382061
• SMILES: N(C(C)C)(C(C)C)CCS
• Canonical SMILES: SCCN(C(C)C)C(C)C
• InChI: InChI=1S/C8H19NS/c1-7(2)9(5-6-10)8(3)4/h7-8,10H,5-6H2,1-4H3
• InChIKey: IFZVKYXDCOHPOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[bis(propan-2-yl)amino]ethane-1-thiol
• IUPAC Traditional name: 2-(diisopropylamino)ethanethiol
• Synonyms: 2-[bis(propan-2-yl)amino]ethane-1-thiol

Database IDs

• MDL Number: MFCD00137452
• PubChem SID: 164300296
• PubChem CID: 111102

CALCULATED PROPERTIES

• Acid pKa: 8.9658375
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2015971
• LogD (pH = 7.4): 0.18269847
• Log P: 1.6915698
• Molar Refractivity: 50.7978 cm^3
• Polarizability: 20.073792 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.322

Product Information

• Purity: 95%