(E)-N-(propan-2-yl)thiophene-2-carbonimidoyl chloride

• ChemBase ID: 250498
• Molecular Formular: C8H10ClNS
• Molecular Mass: 187.6897
• Monoisotopic Mass: 187.02224801
• SMILES: C(=N\C(C)C)(\c1sccc1)/Cl
• Canonical SMILES: CC(/N=C(\c1cccs1)/Cl)C
• InChI: InChI=1S/C8H10ClNS/c1-6(2)10-8(9)7-4-3-5-11-7/h3-6H,1-2H3/b10-8+
• InChIKey: XHZPNTWNMFCOPV-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-(propan-2-yl)thiophene-2-carbonimidoyl chloride
• IUPAC Traditional name: (E)-N-isopropylthiophene-2-carbonimidoyl chloride
• Synonyms: N-isopropylthiophene-2-carboximidoyl chloride

Database IDs

• MDL Number: MFCD07366423
• PubChem SID: 164306408
• PubChem CID: 7131165

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.086148
• LogD (pH = 7.4): 3.0867527
• Log P: 3.0867603
• Molar Refractivity: 50.1838 cm^3
• Polarizability: 18.927267 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.235

Product Information

• Purity: 95%