4-(aminomethyl)-4-hydroxy-1λ6-thiane-1,1-dione

• ChemBase ID: 278569
• Molecular Formular: C6H13NO3S
• Molecular Mass: 179.23732
• Monoisotopic Mass: 179.06161428
• SMILES: S1(=O)(=O)CCC(CC1)(O)CN
• Canonical SMILES: NCC1(O)CCS(=O)(=O)CC1
• InChI: InChI=1S/C6H13NO3S/c7-5-6(8)1-3-11(9,10)4-2-6/h8H,1-5,7H2
• InChIKey: GLNUGNWFUYANAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16045747
• PubChem SID: 164334479
• PubChem CID: 53536954

CALCULATED PROPERTIES

• Acid pKa: 14.3403225
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.5067306
• LogD (pH = 7.4): -4.3690715
• Log P: -2.5517488
• Molar Refractivity: 41.9307 cm^3
• Polarizability: 17.447266 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): -3.053

Product Information

• Purity: 95%