4-[(dimethylamino)methyl]thiophene-2-carbaldehyde

• ChemBase ID: 30746
• Molecular Formular: C8H11NOS
• Molecular Mass: 169.24404
• Monoisotopic Mass: 169.05613498
• SMILES: c1(cc(sc1)C=O)CN(C)C
• Canonical SMILES: O=Cc1scc(c1)CN(C)C
• InChI: InChI=1S/C8H11NOS/c1-9(2)4-7-3-8(5-10)11-6-7/h3,5-6H,4H2,1-2H3
• InChIKey: YTFYNRSMSLXOQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethylamino)methyl]thiophene-2-carbaldehyde
• IUPAC Traditional name: 4-[(dimethylamino)methyl]thiophene-2-carbaldehyde
• Synonyms: 4-[(dimethylamino)methyl]thiophene-2-carbaldehyde; 4-Dimethylaminomethyl-thiophene-2-carbaldehyde

Database IDs

• CAS Number: 893745-77-2
• MDL Number: MFCD06803373
• PubChem SID: 160994053
• PubChem CID: 20098990

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.16738127
• LogD (pH = 7.4): 1.3254026
• Log P: 1.5400263
• Molar Refractivity: 48.0746 cm^3
• Polarizability: 17.939228 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false