1-(2,2-dimethoxyethylsulfanyl)-4-fluorobenzene

C10H13FO2S — CID 19800081

IUPAC1-(2,2-dimethoxyethylsulfanyl)-4-fluorobenzene
SMILESCOC(CSc1ccc(F)cc1)OC
InChIInChI=1S/C10H13FO2S/c1-12-10(13-2)7-14-9-5-3-8(11)4-6-9/h3-6,10H,7H2,1-2H3
InChIKeyGUTJWPQMFDORSF-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.54
Rot. Bonds5

About 1-(2,2-dimethoxyethylsulfanyl)-4-fluorobenzene

1-(2,2-dimethoxyethylsulfanyl)-4-fluorobenzene (PubChem CID 19800081) has the molecular formula C10H13FO2S and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethylsulfanyl)-4-fluorobenzene.

Molecular Properties

Compound Name1-(2,2-dimethoxyethylsulfanyl)-4-fluorobenzene
PubChem CID19800081
Molecular FormulaC10H13FO2S
Molecular Weight216.28 g/mol
Exact Mass216.06
IUPAC Name1-(2,2-dimethoxyethylsulfanyl)-4-fluorobenzene
SMILESCOC(CSc1ccc(F)cc1)OC
InChIInChI=1S/C10H13FO2S/c1-12-10(13-2)7-14-9-5-3-8(11)4-6-9/h3-6,10H,7H2,1-2H3
InChIKeyGUTJWPQMFDORSF-UHFFFAOYSA-N
XLogP2.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.54
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-dimethoxyethylsulfanyl)-4-fluorobenzene?
The IUPAC name of 1-(2,2-dimethoxyethylsulfanyl)-4-fluorobenzene (CID 19800081) is 1-(2,2-dimethoxyethylsulfanyl)-4-fluorobenzene.
What is the SMILES notation for 1-(2,2-dimethoxyethylsulfanyl)-4-fluorobenzene?
The canonical SMILES for 1-(2,2-dimethoxyethylsulfanyl)-4-fluorobenzene is COC(CSc1ccc(F)cc1)OC.
What is the InChIKey of 1-(2,2-dimethoxyethylsulfanyl)-4-fluorobenzene?
The InChIKey is GUTJWPQMFDORSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FO2S/c1-12-10(13-2)7-14-9-5-3-8(11)4-6-9/h3-6,10H,7H2,1-2H3.
What are the key properties of 1-(2,2-dimethoxyethylsulfanyl)-4-fluorobenzene?
1-(2,2-dimethoxyethylsulfanyl)-4-fluorobenzene has a molecular weight of 216.28 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethylsulfanyl)-4-fluorobenzene is sourced from PubChem (CID 19800081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).