3-(aminomethyl)-3-methanesulfonylpentane

• ChemBase ID: 282753
• Molecular Formular: C7H17NO2S
• Molecular Mass: 179.28038
• Monoisotopic Mass: 179.09799979
• SMILES: S(=O)(=O)(C(CN)(CC)CC)C
• Canonical SMILES: CCC(S(=O)(=O)C)(CN)CC
• InChI: InChI=1S/C7H17NO2S/c1-4-7(5-2,6-8)11(3,9)10/h4-6,8H2,1-3H3
• InChIKey: MRVFJNVEYZQCKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-3-methanesulfonylpentane
• IUPAC Traditional name: 3-(aminomethyl)-3-methanesulfonylpentane
• Synonyms: 3-(aminomethyl)-3-methanesulfonylpentane

Database IDs

• MDL Number: MFCD16766480
• PubChem SID: 180668284
• PubChem CID: 56828540

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.583432
• LogD (pH = 7.4): -0.9738631
• Log P: 0.10080858
• Molar Refractivity: 46.3388 cm^3
• Polarizability: 19.331762 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.124

Product Information

• Purity: 95%