2-(aminomethyl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 239568
• Molecular Formular: C5H11NO2S
• Molecular Mass: 149.21134
• Monoisotopic Mass: 149.0510496
• SMILES: S1(=O)(=O)C(CN)CCC1
• Canonical SMILES: NCC1CCCS1(=O)=O
• InChI: InChI=1S/C5H11NO2S/c6-4-5-2-1-3-9(5,7)8/h5H,1-4,6H2
• InChIKey: KEVGTNCSNMGZGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 2-(aminomethyl)-1λ^6-thiolane-1,1-dione
• Synonyms: 2-(aminomethyl)-1$l^{6}-thiolane-1,1-dione

Database IDs

• MDL Number: MFCD10035248
• PubChem SID: 164295478
• PubChem CID: 55289628

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.816401
• LogD (pH = 7.4): -2.1818824
• Log P: -1.1758233
• Molar Refractivity: 35.2382 cm^3
• Polarizability: 14.948934 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.278

Product Information

• Purity: 95%