2-(ethanesulfonyl)ethan-1-amine

• ChemBase ID: 55069
• Molecular Formular: C4H11NO2S
• Molecular Mass: 137.20064
• Monoisotopic Mass: 137.0510496
• SMILES: C(CS(=O)(=O)CC)N
• Canonical SMILES: NCCS(=O)(=O)CC
• InChI: InChI=1S/C4H11NO2S/c1-2-8(6,7)4-3-5/h2-5H2,1H3
• InChIKey: JMCWLZFPCMLCBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethanesulfonyl)ethan-1-amine
• IUPAC Traditional name: 2-(ethanesulfonyl)ethanamine
• Synonyms: [2-(ethylsulfonyl)ethyl]amine hydrochloride; 2-(ethylsulfonyl)ethanamine; 2-(ethanesulfonyl)ethan-1-amine; [2-(Ethylsulfonyl)ethyl]amine

Database IDs

• CAS Number: 173336-82-8
• MDL Number: MFCD09998222; MFCD11557713
• PubChem SID: 162059832
• PubChem CID: 21217861

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.0324187
• LogD (pH = 7.4): -2.3779626
• Log P: -1.4367691
• Molar Refractivity: 32.6518 cm^3
• Polarizability: 13.832649 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.953
• Hydrophobicity(logP): -1.113

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl