5-(2,2-diethoxyethylsulfanyl)-1,3-difluoro-2-methylbenzene

C13H18F2O2S — CID 18691589

IUPAC5-(2,2-diethoxyethylsulfanyl)-1,3-difluoro-2-methylbenzene
SMILESCCOC(CSc1cc(F)c(C)c(F)c1)OCC
InChIInChI=1S/C13H18F2O2S/c1-4-16-13(17-5-2)8-18-10-6-11(14)9(3)12(15)7-10/h6-7,13H,4-5,8H2,1-3H3
InChIKeyUKNLWYUMFCZXRK-UHFFFAOYSA-N
MW276.35 g/mol
LogP3.76
Rot. Bonds7

About 5-(2,2-diethoxyethylsulfanyl)-1,3-difluoro-2-methylbenzene

5-(2,2-diethoxyethylsulfanyl)-1,3-difluoro-2-methylbenzene (PubChem CID 18691589) has the molecular formula C13H18F2O2S and a molecular weight of 276.35 g/mol. Its IUPAC name is 5-(2,2-diethoxyethylsulfanyl)-1,3-difluoro-2-methylbenzene.

Molecular Properties

Compound Name5-(2,2-diethoxyethylsulfanyl)-1,3-difluoro-2-methylbenzene
PubChem CID18691589
Molecular FormulaC13H18F2O2S
Molecular Weight276.35 g/mol
Exact Mass276.10
IUPAC Name5-(2,2-diethoxyethylsulfanyl)-1,3-difluoro-2-methylbenzene
SMILESCCOC(CSc1cc(F)c(C)c(F)c1)OCC
InChIInChI=1S/C13H18F2O2S/c1-4-16-13(17-5-2)8-18-10-6-11(14)9(3)12(15)7-10/h6-7,13H,4-5,8H2,1-3H3
InChIKeyUKNLWYUMFCZXRK-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 5-(2,2-diethoxyethylsulfanyl)-1,3-difluoro-2-methylbenzene?
The IUPAC name of 5-(2,2-diethoxyethylsulfanyl)-1,3-difluoro-2-methylbenzene (CID 18691589) is 5-(2,2-diethoxyethylsulfanyl)-1,3-difluoro-2-methylbenzene.
What is the SMILES notation for 5-(2,2-diethoxyethylsulfanyl)-1,3-difluoro-2-methylbenzene?
The canonical SMILES for 5-(2,2-diethoxyethylsulfanyl)-1,3-difluoro-2-methylbenzene is CCOC(CSc1cc(F)c(C)c(F)c1)OCC.
What is the InChIKey of 5-(2,2-diethoxyethylsulfanyl)-1,3-difluoro-2-methylbenzene?
The InChIKey is UKNLWYUMFCZXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O2S/c1-4-16-13(17-5-2)8-18-10-6-11(14)9(3)12(15)7-10/h6-7,13H,4-5,8H2,1-3H3.
What are the key properties of 5-(2,2-diethoxyethylsulfanyl)-1,3-difluoro-2-methylbenzene?
5-(2,2-diethoxyethylsulfanyl)-1,3-difluoro-2-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 5-(2,2-diethoxyethylsulfanyl)-1,3-difluoro-2-methylbenzene is sourced from PubChem (CID 18691589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).