2-bromo-1-(3-ethylsulfanylpropoxy)-4-fluorobenzene

C11H14BrFOS — CID 115649833

IUPAC2-bromo-1-(3-ethylsulfanylpropoxy)-4-fluorobenzene
SMILESCCSCCCOc1ccc(F)cc1Br
InChIInChI=1S/C11H14BrFOS/c1-2-15-7-3-6-14-11-5-4-9(13)8-10(11)12/h4-5,8H,2-3,6-7H2,1H3
InChIKeyUSCZQYFYHZYALJ-UHFFFAOYSA-N
MW293.20 g/mol
LogP4.11
Rot. Bonds6

About 2-bromo-1-(3-ethylsulfanylpropoxy)-4-fluorobenzene

2-bromo-1-(3-ethylsulfanylpropoxy)-4-fluorobenzene (PubChem CID 115649833) has the molecular formula C11H14BrFOS and a molecular weight of 293.20 g/mol. Its IUPAC name is 2-bromo-1-(3-ethylsulfanylpropoxy)-4-fluorobenzene.

Molecular Properties

Compound Name2-bromo-1-(3-ethylsulfanylpropoxy)-4-fluorobenzene
PubChem CID115649833
Molecular FormulaC11H14BrFOS
Molecular Weight293.20 g/mol
Exact Mass291.99
IUPAC Name2-bromo-1-(3-ethylsulfanylpropoxy)-4-fluorobenzene
SMILESCCSCCCOc1ccc(F)cc1Br
InChIInChI=1S/C11H14BrFOS/c1-2-15-7-3-6-14-11-5-4-9(13)8-10(11)12/h4-5,8H,2-3,6-7H2,1H3
InChIKeyUSCZQYFYHZYALJ-UHFFFAOYSA-N
XLogP4.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.20
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-ethylsulfanylpropoxy)-4-fluoro-1-methylbenzene
CID 102975398
2-[3-bromo-4-(3-ethylsulfanylpropoxy)phenyl]ethanamine
CID 113474019
2-bromo-4-fluoro-1-(3-methylbut-3-enoxy)benzene
CID 114472657
2-bromo-4-fluoro-1-hex-5-enoxybenzene
CID 121012667
2-(2-bromo-4-fluorophenoxy)ethanamine
CID 22688771
4-(2-bromo-4-fluorophenoxy)-N-propylbutan-1-amine
CID 62450934
N-[[2-(3-ethylsulfanylpropoxy)-5-fluorophenyl]methyl]-2-methoxyethanamine
CID 107696885
4-(2-bromo-4-fluorophenoxy)butan-2-one
CID 60666649
5-(2-bromo-4-fluorophenoxy)-2,2-dimethylpentan-1-amine
CID 65255804
4-(2-bromo-4-fluorophenoxy)-N-tert-butylbutan-1-amine
CID 62450936
N-[2-(2-bromo-4-fluorophenoxy)ethyl]-2-butoxyethanamine
CID 62572554
1-(2-bromo-4-fluorophenoxy)butan-2-ol
CID 60880483

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-ethylsulfanylpropoxy)-4-fluorobenzene?
The IUPAC name of 2-bromo-1-(3-ethylsulfanylpropoxy)-4-fluorobenzene (CID 115649833) is 2-bromo-1-(3-ethylsulfanylpropoxy)-4-fluorobenzene.
What is the SMILES notation for 2-bromo-1-(3-ethylsulfanylpropoxy)-4-fluorobenzene?
The canonical SMILES for 2-bromo-1-(3-ethylsulfanylpropoxy)-4-fluorobenzene is CCSCCCOc1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-1-(3-ethylsulfanylpropoxy)-4-fluorobenzene?
The InChIKey is USCZQYFYHZYALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFOS/c1-2-15-7-3-6-14-11-5-4-9(13)8-10(11)12/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 2-bromo-1-(3-ethylsulfanylpropoxy)-4-fluorobenzene?
2-bromo-1-(3-ethylsulfanylpropoxy)-4-fluorobenzene has a molecular weight of 293.20 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-ethylsulfanylpropoxy)-4-fluorobenzene is sourced from PubChem (CID 115649833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).