1-(2,2-diethoxyethylsulfanyl)-2,4-difluoro-3-methylbenzene

C13H18F2O2S — CID 145106642

IUPAC1-(2,2-diethoxyethylsulfanyl)-2,4-difluoro-3-methylbenzene
SMILESCCOC(CSc1ccc(F)c(C)c1F)OCC
InChIInChI=1S/C13H18F2O2S/c1-4-16-12(17-5-2)8-18-11-7-6-10(14)9(3)13(11)15/h6-7,12H,4-5,8H2,1-3H3
InChIKeyNYQJSMXYDKJUPL-UHFFFAOYSA-N
MW276.35 g/mol
LogP3.76
Rot. Bonds7

About 1-(2,2-diethoxyethylsulfanyl)-2,4-difluoro-3-methylbenzene

1-(2,2-diethoxyethylsulfanyl)-2,4-difluoro-3-methylbenzene (PubChem CID 145106642) has the molecular formula C13H18F2O2S and a molecular weight of 276.35 g/mol. Its IUPAC name is 1-(2,2-diethoxyethylsulfanyl)-2,4-difluoro-3-methylbenzene.

Molecular Properties

Compound Name1-(2,2-diethoxyethylsulfanyl)-2,4-difluoro-3-methylbenzene
PubChem CID145106642
Molecular FormulaC13H18F2O2S
Molecular Weight276.35 g/mol
Exact Mass276.10
IUPAC Name1-(2,2-diethoxyethylsulfanyl)-2,4-difluoro-3-methylbenzene
SMILESCCOC(CSc1ccc(F)c(C)c1F)OCC
InChIInChI=1S/C13H18F2O2S/c1-4-16-12(17-5-2)8-18-11-7-6-10(14)9(3)13(11)15/h6-7,12H,4-5,8H2,1-3H3
InChIKeyNYQJSMXYDKJUPL-UHFFFAOYSA-N
XLogP3.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 53.76
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 1-(2,2-diethoxyethylsulfanyl)-2,4-difluoro-3-methylbenzene?
The IUPAC name of 1-(2,2-diethoxyethylsulfanyl)-2,4-difluoro-3-methylbenzene (CID 145106642) is 1-(2,2-diethoxyethylsulfanyl)-2,4-difluoro-3-methylbenzene.
What is the SMILES notation for 1-(2,2-diethoxyethylsulfanyl)-2,4-difluoro-3-methylbenzene?
The canonical SMILES for 1-(2,2-diethoxyethylsulfanyl)-2,4-difluoro-3-methylbenzene is CCOC(CSc1ccc(F)c(C)c1F)OCC.
What is the InChIKey of 1-(2,2-diethoxyethylsulfanyl)-2,4-difluoro-3-methylbenzene?
The InChIKey is NYQJSMXYDKJUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O2S/c1-4-16-12(17-5-2)8-18-11-7-6-10(14)9(3)13(11)15/h6-7,12H,4-5,8H2,1-3H3.
What are the key properties of 1-(2,2-diethoxyethylsulfanyl)-2,4-difluoro-3-methylbenzene?
1-(2,2-diethoxyethylsulfanyl)-2,4-difluoro-3-methylbenzene has a molecular weight of 276.35 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxyethylsulfanyl)-2,4-difluoro-3-methylbenzene is sourced from PubChem (CID 145106642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).