1-(methylsulfanyl)butan-2-amine

• ChemBase ID: 247012
• Molecular Formular: C5H13NS
• Molecular Mass: 119.22842
• Monoisotopic Mass: 119.07687042
• SMILES: S(CC(N)CC)C
• Canonical SMILES: CSCC(CC)N
• InChI: InChI=1S/C5H13NS/c1-3-5(6)4-7-2/h5H,3-4,6H2,1-2H3
• InChIKey: FAAUQMPRGBNDHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methylsulfanyl)butan-2-amine
• IUPAC Traditional name: 1-(methylsulfanyl)butan-2-amine
• Synonyms: 1-(methylsulfanyl)butan-2-amine

Database IDs

• MDL Number: MFCD16860467
• PubChem SID: 164302922
• PubChem CID: 20644471

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.9133623
• LogD (pH = 7.4): -1.3770485
• Log P: 1.1060077
• Molar Refractivity: 35.9875 cm^3
• Polarizability: 14.53955 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.928

Product Information

• Purity: 95%