ethyl (2E)-2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}-3-(dimethylamino)prop-2-enoate

• ChemBase ID: 41341
• Molecular Formular: C13H14ClF3N2O2S
• Molecular Mass: 354.7756696
• Monoisotopic Mass: 354.04166104
• SMILES: C(=C\N(C)C)(/Sc1ncc(cc1Cl)C(F)(F)F)\C(=O)OCC
• Canonical SMILES: CCOC(=O)/C(=C\N(C)C)/Sc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C13H14ClF3N2O2S/c1-4-21-12(20)10(7-19(2)3)22-11-9(14)5-8(6-18-11)13(15,16)17/h5-7H,4H2,1-3H3/b10-7+
• InChIKey: IEUAGZGULCCDBS-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}-3-(dimethylamino)prop-2-enoate; ethyl 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}-3-(dimethylamino)prop-2-enoate
• IUPAC Traditional name: ethyl (2E)-2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}-3-(dimethylamino)prop-2-enoate; ethyl 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}-3-(dimethylamino)prop-2-enoate
• Synonyms: Ethyl 2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl}-3-(dimethylamino)acrylate; Ethyl 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]thio-3-(dimethylamino)acrylate

Database IDs

• MDL Number: MFCD00664271
• PubChem SID: 162046104
• PubChem CID: 2774346

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3878088
• LogD (pH = 7.4): 3.4742243
• Log P: 3.4754453
• Molar Refractivity: 82.1193 cm^3
• Polarizability: 30.231537 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 105 °C; 102-105°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%