3-methanesulfinylpropan-1-amine

• ChemBase ID: 272082
• Molecular Formular: C4H11NOS
• Molecular Mass: 121.20124
• Monoisotopic Mass: 121.05613498
• SMILES: S(=O)(CCCN)C
• Canonical SMILES: NCCCS(=O)C
• InChI: InChI=1S/C4H11NOS/c1-7(6)4-2-3-5/h2-5H2,1H3
• InChIKey: COPMQUUNXNNQJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfinylpropan-1-amine
• IUPAC Traditional name: 3-methanesulfinylpropan-1-amine
• Synonyms: 3-methanesulfinylpropan-1-amine

Database IDs

• MDL Number: MFCD14612914
• PubChem SID: 164327992
• PubChem CID: 21259994

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.0025773
• LogD (pH = 7.4): -4.2975383
• Log P: -1.9927005
• Molar Refractivity: 33.5128 cm^3
• Polarizability: 13.241089 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.297

Product Information

• Purity: 95%