2-(2,2-diethoxyethylsulfanyl)-1,4-difluorobenzene

C12H16F2O2S — CID 55249363

IUPAC2-(2,2-diethoxyethylsulfanyl)-1,4-difluorobenzene
SMILESCCOC(CSc1cc(F)ccc1F)OCC
InChIInChI=1S/C12H16F2O2S/c1-3-15-12(16-4-2)8-17-11-7-9(13)5-6-10(11)14/h5-7,12H,3-4,8H2,1-2H3
InChIKeyDXBMWIJAAUFLLL-UHFFFAOYSA-N
MW262.32 g/mol
LogP3.46
Rot. Bonds7

About 2-(2,2-diethoxyethylsulfanyl)-1,4-difluorobenzene

2-(2,2-diethoxyethylsulfanyl)-1,4-difluorobenzene (PubChem CID 55249363) has the molecular formula C12H16F2O2S and a molecular weight of 262.32 g/mol. Its IUPAC name is 2-(2,2-diethoxyethylsulfanyl)-1,4-difluorobenzene.

Molecular Properties

Compound Name2-(2,2-diethoxyethylsulfanyl)-1,4-difluorobenzene
PubChem CID55249363
Molecular FormulaC12H16F2O2S
Molecular Weight262.32 g/mol
Exact Mass262.08
IUPAC Name2-(2,2-diethoxyethylsulfanyl)-1,4-difluorobenzene
SMILESCCOC(CSc1cc(F)ccc1F)OCC
InChIInChI=1S/C12H16F2O2S/c1-3-15-12(16-4-2)8-17-11-7-9(13)5-6-10(11)14/h5-7,12H,3-4,8H2,1-2H3
InChIKeyDXBMWIJAAUFLLL-UHFFFAOYSA-N
XLogP3.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 11148583
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CID 85353102
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CID 11276083
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CID 11482080
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CID 12475295
CID 12475295
CID 3746341
CID 3746341
CID 7015317
CID 7015317
CID 12463580
CID 12463580
CID 271497
CID 271497
CID 14959284
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CID 101898093
CID 101898093
CID 155919895
CID 155919895

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethoxyethylsulfanyl)-1,4-difluorobenzene?
The IUPAC name of 2-(2,2-diethoxyethylsulfanyl)-1,4-difluorobenzene (CID 55249363) is 2-(2,2-diethoxyethylsulfanyl)-1,4-difluorobenzene.
What is the SMILES notation for 2-(2,2-diethoxyethylsulfanyl)-1,4-difluorobenzene?
The canonical SMILES for 2-(2,2-diethoxyethylsulfanyl)-1,4-difluorobenzene is CCOC(CSc1cc(F)ccc1F)OCC.
What is the InChIKey of 2-(2,2-diethoxyethylsulfanyl)-1,4-difluorobenzene?
The InChIKey is DXBMWIJAAUFLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O2S/c1-3-15-12(16-4-2)8-17-11-7-9(13)5-6-10(11)14/h5-7,12H,3-4,8H2,1-2H3.
What are the key properties of 2-(2,2-diethoxyethylsulfanyl)-1,4-difluorobenzene?
2-(2,2-diethoxyethylsulfanyl)-1,4-difluorobenzene has a molecular weight of 262.32 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethoxyethylsulfanyl)-1,4-difluorobenzene is sourced from PubChem (CID 55249363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).