1-bromo-3-(2,2-dimethoxyethylsulfanyl)-2-fluorobenzene

C10H12BrFO2S — CID 177312461

IUPAC1-bromo-3-(2,2-dimethoxyethylsulfanyl)-2-fluorobenzene
SMILESCOC(CSc1cccc(Br)c1F)OC
InChIInChI=1S/C10H12BrFO2S/c1-13-9(14-2)6-15-8-5-3-4-7(11)10(8)12/h3-5,9H,6H2,1-2H3
InChIKeyUAOZQASZBKMMHL-UHFFFAOYSA-N
MW295.17 g/mol
LogP3.30
Rot. Bonds5

About 1-bromo-3-(2,2-dimethoxyethylsulfanyl)-2-fluorobenzene

1-bromo-3-(2,2-dimethoxyethylsulfanyl)-2-fluorobenzene (PubChem CID 177312461) has the molecular formula C10H12BrFO2S and a molecular weight of 295.17 g/mol. Its IUPAC name is 1-bromo-3-(2,2-dimethoxyethylsulfanyl)-2-fluorobenzene.

Molecular Properties

Compound Name1-bromo-3-(2,2-dimethoxyethylsulfanyl)-2-fluorobenzene
PubChem CID177312461
Molecular FormulaC10H12BrFO2S
Molecular Weight295.17 g/mol
Exact Mass293.97
IUPAC Name1-bromo-3-(2,2-dimethoxyethylsulfanyl)-2-fluorobenzene
SMILESCOC(CSc1cccc(Br)c1F)OC
InChIInChI=1S/C10H12BrFO2S/c1-13-9(14-2)6-15-8-5-3-4-7(11)10(8)12/h3-5,9H,6H2,1-2H3
InChIKeyUAOZQASZBKMMHL-UHFFFAOYSA-N
XLogP3.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-bromo-3-(2,2-dimethoxyethylsulfanyl)-2-fluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(2,2-dimethoxyethylsulfanyl)-2-fluorobenzene?
The IUPAC name of 1-bromo-3-(2,2-dimethoxyethylsulfanyl)-2-fluorobenzene (CID 177312461) is 1-bromo-3-(2,2-dimethoxyethylsulfanyl)-2-fluorobenzene.
What is the SMILES notation for 1-bromo-3-(2,2-dimethoxyethylsulfanyl)-2-fluorobenzene?
The canonical SMILES for 1-bromo-3-(2,2-dimethoxyethylsulfanyl)-2-fluorobenzene is COC(CSc1cccc(Br)c1F)OC.
What is the InChIKey of 1-bromo-3-(2,2-dimethoxyethylsulfanyl)-2-fluorobenzene?
The InChIKey is UAOZQASZBKMMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFO2S/c1-13-9(14-2)6-15-8-5-3-4-7(11)10(8)12/h3-5,9H,6H2,1-2H3.
What are the key properties of 1-bromo-3-(2,2-dimethoxyethylsulfanyl)-2-fluorobenzene?
1-bromo-3-(2,2-dimethoxyethylsulfanyl)-2-fluorobenzene has a molecular weight of 295.17 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(2,2-dimethoxyethylsulfanyl)-2-fluorobenzene is sourced from PubChem (CID 177312461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).