(2Z)-3-chloro-3-(thiophen-3-yl)prop-2-enal

• ChemBase ID: 123619
• Molecular Formular: C7H5ClOS
• Molecular Mass: 172.632
• Monoisotopic Mass: 171.97496346
• SMILES: c1(/C(=C/C=O)/Cl)cscc1
• Canonical SMILES: O=C/C=C(/c1cscc1)\Cl
• InChI: InChI=1S/C7H5ClOS/c8-7(1-3-9)6-2-4-10-5-6/h1-5H/b7-1-
• InChIKey: AUILAZLQUNYBRO-XFSBKJJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-chloro-3-(thiophen-3-yl)prop-2-enal
• IUPAC Traditional name: (2Z)-3-chloro-3-(thiophen-3-yl)prop-2-enal
• Synonyms: (Z)-3-chloro-3-(thiophen-3-yl)acrylaldehyde

Database IDs

• PubChem SID: 162217972
• PubChem CID: 49651899

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.911975
• LogD (pH = 7.4): 1.911975
• Log P: 1.911975
• Molar Refractivity: 43.9565 cm^3
• Polarizability: 16.282095 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true