2-(aminomethyl)-1λ6-thiane-1,1-dione

• ChemBase ID: 238167
• Molecular Formular: C6H13NO2S
• Molecular Mass: 163.23792
• Monoisotopic Mass: 163.06669966
• SMILES: S1(=O)(=O)C(CN)CCCC1
• Canonical SMILES: NCC1CCCCS1(=O)=O
• InChI: InChI=1S/C6H13NO2S/c7-5-6-3-1-2-4-10(6,8)9/h6H,1-5,7H2
• InChIKey: ZTDDSIFYXBBMCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22391978
• PubChem SID: 164294077
• PubChem CID: 71756112

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3718448
• LogD (pH = 7.4): -1.7373325
• Log P: -0.7312547
• Molar Refractivity: 39.8392 cm^3
• Polarizability: 16.779062 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.719

Product Information

• Purity: 95%