3-(dimethylamino)thiane-3-carboxylic acid

• ChemBase ID: 243656
• Molecular Formular: C8H15NO2S
• Molecular Mass: 189.2752
• Monoisotopic Mass: 189.08234973
• SMILES: C1(C(=O)O)(N(C)C)CSCCC1
• Canonical SMILES: CN(C1(CCCSC1)C(=O)O)C
• InChI: InChI=1S/C8H15NO2S/c1-9(2)8(7(10)11)4-3-5-12-6-8/h3-6H2,1-2H3,(H,10,11)
• InChIKey: YDADCUYGTSDDCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)thiane-3-carboxylic acid
• IUPAC Traditional name: 3-(dimethylamino)thiane-3-carboxylic acid
• Synonyms: 3-(dimethylamino)thiane-3-carboxylic acid

Database IDs

• MDL Number: MFCD17257022
• PubChem SID: 164299566
• PubChem CID: 62872341

CALCULATED PROPERTIES

• Acid pKa: 1.7926556
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6798263
• LogD (pH = 7.4): -1.6807139
• Log P: -1.6798043
• Molar Refractivity: 50.4988 cm^3
• Polarizability: 19.852135 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 1.561

Product Information

• Purity: 95%