ethyl 2-[4-(difluoromethylsulfanyl)phenyl]acetate

C11H12F2O2S — CID 62395754

IUPACethyl 2-[4-(difluoromethylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(SC(F)F)cc1
InChIInChI=1S/C11H12F2O2S/c1-2-15-10(14)7-8-3-5-9(6-4-8)16-11(12)13/h3-6,11H,2,7H2,1H3
InChIKeyXMLMTGZVNXGHGQ-UHFFFAOYSA-N
MW246.28 g/mol
LogP3.11
Rot. Bonds5

About ethyl 2-[4-(difluoromethylsulfanyl)phenyl]acetate

ethyl 2-[4-(difluoromethylsulfanyl)phenyl]acetate (PubChem CID 62395754) has the molecular formula C11H12F2O2S and a molecular weight of 246.28 g/mol. Its IUPAC name is ethyl 2-[4-(difluoromethylsulfanyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(difluoromethylsulfanyl)phenyl]acetate
PubChem CID62395754
Molecular FormulaC11H12F2O2S
Molecular Weight246.28 g/mol
Exact Mass246.05
IUPAC Nameethyl 2-[4-(difluoromethylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(SC(F)F)cc1
InChIInChI=1S/C11H12F2O2S/c1-2-15-10(14)7-8-3-5-9(6-4-8)16-11(12)13/h3-6,11H,2,7H2,1H3
InChIKeyXMLMTGZVNXGHGQ-UHFFFAOYSA-N
XLogP3.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(difluoromethylsulfanyl)phenyl]acetate?
The IUPAC name of ethyl 2-[4-(difluoromethylsulfanyl)phenyl]acetate (CID 62395754) is ethyl 2-[4-(difluoromethylsulfanyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(difluoromethylsulfanyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-(difluoromethylsulfanyl)phenyl]acetate is CCOC(=O)Cc1ccc(SC(F)F)cc1.
What is the InChIKey of ethyl 2-[4-(difluoromethylsulfanyl)phenyl]acetate?
The InChIKey is XMLMTGZVNXGHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O2S/c1-2-15-10(14)7-8-3-5-9(6-4-8)16-11(12)13/h3-6,11H,2,7H2,1H3.
What are the key properties of ethyl 2-[4-(difluoromethylsulfanyl)phenyl]acetate?
ethyl 2-[4-(difluoromethylsulfanyl)phenyl]acetate has a molecular weight of 246.28 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(difluoromethylsulfanyl)phenyl]acetate is sourced from PubChem (CID 62395754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).