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

C12H16F2O2S — CID 55248980

IUPAC4-(2,2-diethoxyethylsulfanyl)-1,2-difluorobenzene
SMILESCCOC(CSc1ccc(F)c(F)c1)OCC
InChIInChI=1S/C12H16F2O2S/c1-3-15-12(16-4-2)8-17-9-5-6-10(13)11(14)7-9/h5-7,12H,3-4,8H2,1-2H3
InChIKeyJUWOARFOSJNXPW-UHFFFAOYSA-N
MW262.32 g/mol
LogP3.46
Rot. Bonds7

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

4-(2,2-diethoxyethylsulfanyl)-1,2-difluorobenzene (PubChem CID 55248980) has the molecular formula C12H16F2O2S and a molecular weight of 262.32 g/mol. Its IUPAC name is 4-(2,2-diethoxyethylsulfanyl)-1,2-difluorobenzene.

Molecular Properties

Compound Name4-(2,2-diethoxyethylsulfanyl)-1,2-difluorobenzene
PubChem CID55248980
Molecular FormulaC12H16F2O2S
Molecular Weight262.32 g/mol
Exact Mass262.08
IUPAC Name4-(2,2-diethoxyethylsulfanyl)-1,2-difluorobenzene
SMILESCCOC(CSc1ccc(F)c(F)c1)OCC
InChIInChI=1S/C12H16F2O2S/c1-3-15-12(16-4-2)8-17-9-5-6-10(13)11(14)7-9/h5-7,12H,3-4,8H2,1-2H3
InChIKeyJUWOARFOSJNXPW-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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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-diethoxyethylsulfanyl)-1,2-difluorobenzene?
The IUPAC name of 4-(2,2-diethoxyethylsulfanyl)-1,2-difluorobenzene (CID 55248980) is 4-(2,2-diethoxyethylsulfanyl)-1,2-difluorobenzene.
What is the SMILES notation for 4-(2,2-diethoxyethylsulfanyl)-1,2-difluorobenzene?
The canonical SMILES for 4-(2,2-diethoxyethylsulfanyl)-1,2-difluorobenzene is CCOC(CSc1ccc(F)c(F)c1)OCC.
What is the InChIKey of 4-(2,2-diethoxyethylsulfanyl)-1,2-difluorobenzene?
The InChIKey is JUWOARFOSJNXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O2S/c1-3-15-12(16-4-2)8-17-9-5-6-10(13)11(14)7-9/h5-7,12H,3-4,8H2,1-2H3.
What are the key properties of 4-(2,2-diethoxyethylsulfanyl)-1,2-difluorobenzene?
4-(2,2-diethoxyethylsulfanyl)-1,2-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 4-(2,2-diethoxyethylsulfanyl)-1,2-difluorobenzene is sourced from PubChem (CID 55248980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).