(6-fluoro-3,4-dihydro-2H-1-benzothiopyran-4-ylidene)amino 2-chloroacetate

• ChemBase ID: 96557
• Molecular Formular: C11H9ClFNO2S
• Molecular Mass: 273.7110632
• Monoisotopic Mass: 273.00265543
• SMILES: N(=C\1/c2cc(ccc2SCC1)F)\OC(=O)CCl
• Canonical SMILES: Fc1cc2/C(=N/OC(=O)CCl)/CCSc2cc1
• InChI: InChI=1S/C11H9ClFNO2S/c12-6-11(15)16-14-9-3-4-17-10-2-1-7(13)5-8(9)10/h1-2,5H,3-4,6H2
• InChIKey: OJLLIPDICAQXGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-fluoro-3,4-dihydro-2H-1-benzothiopyran-4-ylidene)amino 2-chloroacetate
• IUPAC Traditional name: (6-fluoro-2,3-dihydro-1-benzothiopyran-4-ylidene)amino 2-chloroacetate
• Synonyms: 4-{[(2-chloroacetyl)oxy]imino}-6-fluorothiochromane

Database IDs

• MDL Number: MFCD09998152
• PubChem SID: 162083206
• PubChem CID: 6277682

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8260903
• LogD (pH = 7.4): 2.8260927
• Log P: 2.8260927
• Molar Refractivity: 65.352 cm^3
• Polarizability: 24.943945 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true