2-methanesulfinylethan-1-amine

• ChemBase ID: 271476
• Molecular Formular: C3H9NOS
• Molecular Mass: 107.17466
• Monoisotopic Mass: 107.04048491
• SMILES: S(=O)(CCN)C
• Canonical SMILES: CS(=O)CCN
• InChI: InChI=1S/C3H9NOS/c1-6(5)3-2-4/h2-4H2,1H3
• InChIKey: PGAOVVJJOXMLCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfinylethan-1-amine
• IUPAC Traditional name: 2-methanesulfinylethanamine
• Synonyms: 2-methanesulfinylethan-1-amine

Database IDs

• MDL Number: MFCD03001319
• PubChem SID: 164327386
• PubChem CID: 4347855

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.9582667
• LogD (pH = 7.4): -3.6472335
• Log P: -2.0526602
• Molar Refractivity: 28.7578 cm^3
• Polarizability: 11.403716 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.553

Product Information

• Purity: 95%