methyl[1-(methylsulfanyl)butan-2-yl]amine

• ChemBase ID: 246613
• Molecular Formular: C6H15NS
• Molecular Mass: 133.255
• Monoisotopic Mass: 133.09252049
• SMILES: N(C(CSC)CC)C
• Canonical SMILES: CSCC(NC)CC
• InChI: InChI=1S/C6H15NS/c1-4-6(7-2)5-8-3/h6-7H,4-5H2,1-3H3
• InChIKey: LDPYPWJIRZXMOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[1-(methylsulfanyl)butan-2-yl]amine
• IUPAC Traditional name: methyl[1-(methylsulfanyl)butan-2-yl]amine
• Synonyms: methyl[1-(methylsulfanyl)butan-2-yl]amine

Database IDs

• MDL Number: MFCD16850256
• PubChem SID: 164302523
• PubChem CID: 20715135

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.6870023
• LogD (pH = 7.4): -1.0951716
• Log P: 1.538588
• Molar Refractivity: 40.7621 cm^3
• Polarizability: 16.38571 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.232

Product Information

• Purity: 95%