2-methanesulfonylpropan-1-amine

• ChemBase ID: 243004
• Molecular Formular: C4H11NO2S
• Molecular Mass: 137.20064
• Monoisotopic Mass: 137.0510496
• SMILES: S(=O)(=O)(C(CN)C)C
• Canonical SMILES: NCC(S(=O)(=O)C)C
• InChI: InChI=1S/C4H11NO2S/c1-4(3-5)8(2,6)7/h4H,3,5H2,1-2H3
• InChIKey: PXTJZUBIUFLKMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonylpropan-1-amine
• IUPAC Traditional name: 2-methanesulfonylpropan-1-amine
• Synonyms: 2-methanesulfonylpropan-1-amine

Database IDs

• MDL Number: MFCD19209035
• PubChem SID: 164298914
• PubChem CID: 54446112

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.0228105
• LogD (pH = 7.4): -2.3909688
• Log P: -1.3770021
• Molar Refractivity: 32.5288 cm^3
• Polarizability: 13.832649 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.333

Product Information

• Purity: 95%