4-(2,2-diethoxyethylsulfanyl)-2-fluoro-1-methylbenzene

C13H19FO2S — CID 18691585

IUPAC4-(2,2-diethoxyethylsulfanyl)-2-fluoro-1-methylbenzene
SMILESCCOC(CSc1ccc(C)c(F)c1)OCC
InChIInChI=1S/C13H19FO2S/c1-4-15-13(16-5-2)9-17-11-7-6-10(3)12(14)8-11/h6-8,13H,4-5,9H2,1-3H3
InChIKeyZJMKUKIJSLNQQK-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.63
Rot. Bonds7

About 4-(2,2-diethoxyethylsulfanyl)-2-fluoro-1-methylbenzene

4-(2,2-diethoxyethylsulfanyl)-2-fluoro-1-methylbenzene (PubChem CID 18691585) has the molecular formula C13H19FO2S and a molecular weight of 258.36 g/mol. Its IUPAC name is 4-(2,2-diethoxyethylsulfanyl)-2-fluoro-1-methylbenzene.

Molecular Properties

Compound Name4-(2,2-diethoxyethylsulfanyl)-2-fluoro-1-methylbenzene
PubChem CID18691585
Molecular FormulaC13H19FO2S
Molecular Weight258.36 g/mol
Exact Mass258.11
IUPAC Name4-(2,2-diethoxyethylsulfanyl)-2-fluoro-1-methylbenzene
SMILESCCOC(CSc1ccc(C)c(F)c1)OCC
InChIInChI=1S/C13H19FO2S/c1-4-15-13(16-5-2)9-17-11-7-6-10(3)12(14)8-11/h6-8,13H,4-5,9H2,1-3H3
InChIKeyZJMKUKIJSLNQQK-UHFFFAOYSA-N
XLogP3.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.63
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)-2-fluoro-1-methylbenzene?
The IUPAC name of 4-(2,2-diethoxyethylsulfanyl)-2-fluoro-1-methylbenzene (CID 18691585) is 4-(2,2-diethoxyethylsulfanyl)-2-fluoro-1-methylbenzene.
What is the SMILES notation for 4-(2,2-diethoxyethylsulfanyl)-2-fluoro-1-methylbenzene?
The canonical SMILES for 4-(2,2-diethoxyethylsulfanyl)-2-fluoro-1-methylbenzene is CCOC(CSc1ccc(C)c(F)c1)OCC.
What is the InChIKey of 4-(2,2-diethoxyethylsulfanyl)-2-fluoro-1-methylbenzene?
The InChIKey is ZJMKUKIJSLNQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FO2S/c1-4-15-13(16-5-2)9-17-11-7-6-10(3)12(14)8-11/h6-8,13H,4-5,9H2,1-3H3.
What are the key properties of 4-(2,2-diethoxyethylsulfanyl)-2-fluoro-1-methylbenzene?
4-(2,2-diethoxyethylsulfanyl)-2-fluoro-1-methylbenzene has a molecular weight of 258.36 g/mol, XLogP of 3.63, 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)-2-fluoro-1-methylbenzene is sourced from PubChem (CID 18691585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).