4-amino-3-(aminomethyl)-1λ6-thiane-1,1-dione

• ChemBase ID: 274492
• Molecular Formular: C6H14N2O2S
• Molecular Mass: 178.25256
• Monoisotopic Mass: 178.0775987
• SMILES: S1(=O)(=O)CC(C(CC1)N)CN
• Canonical SMILES: NCC1CS(=O)(=O)CCC1N
• InChI: InChI=1S/C6H14N2O2S/c7-3-5-4-11(9,10)2-1-6(5)8/h5-6H,1-4,7-8H2
• InChIKey: AKLPNLSKRNDMJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-(aminomethyl)-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 4-amino-3-(aminomethyl)-1λ^6-thiane-1,1-dione
• Synonyms: 4-amino-3-(aminomethyl)-1$l^{6}-thiane-1,1-dione

Database IDs

• MDL Number: MFCD18838838
• PubChem SID: 164330402
• PubChem CID: 54593195

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -7.982355
• LogD (pH = 7.4): -5.565478
• Log P: -2.5885732
• Molar Refractivity: 43.3906 cm^3
• Polarizability: 18.30856 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.78

Product Information

• Purity: 95%