1-(2,2-diethoxyethylsulfanyl)-2-fluorobenzene

C12H17FO2S — CID 63630437

IUPAC1-(2,2-diethoxyethylsulfanyl)-2-fluorobenzene
SMILESCCOC(CSc1ccccc1F)OCC
InChIInChI=1S/C12H17FO2S/c1-3-14-12(15-4-2)9-16-11-8-6-5-7-10(11)13/h5-8,12H,3-4,9H2,1-2H3
InChIKeyBGDZRNSYIFVQGK-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.32
Rot. Bonds7

About 1-(2,2-diethoxyethylsulfanyl)-2-fluorobenzene

1-(2,2-diethoxyethylsulfanyl)-2-fluorobenzene (PubChem CID 63630437) has the molecular formula C12H17FO2S and a molecular weight of 244.33 g/mol. Its IUPAC name is 1-(2,2-diethoxyethylsulfanyl)-2-fluorobenzene.

Molecular Properties

Compound Name1-(2,2-diethoxyethylsulfanyl)-2-fluorobenzene
PubChem CID63630437
Molecular FormulaC12H17FO2S
Molecular Weight244.33 g/mol
Exact Mass244.09
IUPAC Name1-(2,2-diethoxyethylsulfanyl)-2-fluorobenzene
SMILESCCOC(CSc1ccccc1F)OCC
InChIInChI=1S/C12H17FO2S/c1-3-14-12(15-4-2)9-16-11-8-6-5-7-10(11)13/h5-8,12H,3-4,9H2,1-2H3
InChIKeyBGDZRNSYIFVQGK-UHFFFAOYSA-N
XLogP3.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.32
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-fluorobenzene?
The IUPAC name of 1-(2,2-diethoxyethylsulfanyl)-2-fluorobenzene (CID 63630437) is 1-(2,2-diethoxyethylsulfanyl)-2-fluorobenzene.
What is the SMILES notation for 1-(2,2-diethoxyethylsulfanyl)-2-fluorobenzene?
The canonical SMILES for 1-(2,2-diethoxyethylsulfanyl)-2-fluorobenzene is CCOC(CSc1ccccc1F)OCC.
What is the InChIKey of 1-(2,2-diethoxyethylsulfanyl)-2-fluorobenzene?
The InChIKey is BGDZRNSYIFVQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO2S/c1-3-14-12(15-4-2)9-16-11-8-6-5-7-10(11)13/h5-8,12H,3-4,9H2,1-2H3.
What are the key properties of 1-(2,2-diethoxyethylsulfanyl)-2-fluorobenzene?
1-(2,2-diethoxyethylsulfanyl)-2-fluorobenzene has a molecular weight of 244.33 g/mol, XLogP of 3.32, 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-fluorobenzene is sourced from PubChem (CID 63630437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).