2-(ethanesulfinyl)ethan-1-amine

• ChemBase ID: 117111
• Molecular Formular: C4H11NOS
• Molecular Mass: 121.20124
• Monoisotopic Mass: 121.05613498
• SMILES: S(=O)(CCN)CC
• Canonical SMILES: NCCS(=O)CC
• InChI: InChI=1S/C4H11NOS/c1-2-7(6)4-3-5/h2-5H2,1H3
• InChIKey: IUMHWHARDIAQMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethanesulfinyl)ethan-1-amine
• IUPAC Traditional name: 2-(ethanesulfinyl)ethanamine
• Synonyms: [2-(ethylsulfinyl)ethyl]amine hydrochloride; 2-(ethanesulfinyl)ethan-1-amine

Database IDs

• MDL Number: MFCD14612875; MFCD18483214
• PubChem SID: 162102010
• PubChem CID: 15260276

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.449184
• LogD (pH = 7.4): -3.1379204
• Log P: -1.543663
• Molar Refractivity: 33.4786 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

• Partition Coefficient: -1.546
• Hydrophobicity(logP): -1.024

Product Information

• Purity: 95%
• Salt Data: HCl