ethyl 2-benzylsulfanyl-2,2-difluoroacetate

C11H12F2O2S — CID 10848004

IUPACethyl 2-benzylsulfanyl-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)SCc1ccccc1
InChIInChI=1S/C11H12F2O2S/c1-2-15-10(14)11(12,13)16-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyVGXAYBVSTTYUCL-UHFFFAOYSA-N
MW246.28 g/mol
LogP3.08
Rot. Bonds5

About ethyl 2-benzylsulfanyl-2,2-difluoroacetate

ethyl 2-benzylsulfanyl-2,2-difluoroacetate (PubChem CID 10848004) has the molecular formula C11H12F2O2S and a molecular weight of 246.28 g/mol. Its IUPAC name is ethyl 2-benzylsulfanyl-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-benzylsulfanyl-2,2-difluoroacetate
PubChem CID10848004
Molecular FormulaC11H12F2O2S
Molecular Weight246.28 g/mol
Exact Mass246.05
IUPAC Nameethyl 2-benzylsulfanyl-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)SCc1ccccc1
InChIInChI=1S/C11H12F2O2S/c1-2-15-10(14)11(12,13)16-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyVGXAYBVSTTYUCL-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzylsulfanyl-2,2-difluoroacetate?
The IUPAC name of ethyl 2-benzylsulfanyl-2,2-difluoroacetate (CID 10848004) is ethyl 2-benzylsulfanyl-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-benzylsulfanyl-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-benzylsulfanyl-2,2-difluoroacetate is CCOC(=O)C(F)(F)SCc1ccccc1.
What is the InChIKey of ethyl 2-benzylsulfanyl-2,2-difluoroacetate?
The InChIKey is VGXAYBVSTTYUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O2S/c1-2-15-10(14)11(12,13)16-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 2-benzylsulfanyl-2,2-difluoroacetate?
ethyl 2-benzylsulfanyl-2,2-difluoroacetate has a molecular weight of 246.28 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzylsulfanyl-2,2-difluoroacetate is sourced from PubChem (CID 10848004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).