1-(bromomethyl)-3-fluoro-2-(2-phenylsulfanylethoxy)benzene

C15H14BrFOS — CID 112614027

IUPAC1-(bromomethyl)-3-fluoro-2-(2-phenylsulfanylethoxy)benzene
SMILESFc1cccc(CBr)c1OCCSc1ccccc1
InChIInChI=1S/C15H14BrFOS/c16-11-12-5-4-8-14(17)15(12)18-9-10-19-13-6-2-1-3-7-13/h1-8H,9-11H2
InChIKeyTUVQGJIAYCSKJL-UHFFFAOYSA-N
MW341.25 g/mol
LogP4.89
Rot. Bonds6

About 1-(bromomethyl)-3-fluoro-2-(2-phenylsulfanylethoxy)benzene

1-(bromomethyl)-3-fluoro-2-(2-phenylsulfanylethoxy)benzene (PubChem CID 112614027) has the molecular formula C15H14BrFOS and a molecular weight of 341.25 g/mol. Its IUPAC name is 1-(bromomethyl)-3-fluoro-2-(2-phenylsulfanylethoxy)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-fluoro-2-(2-phenylsulfanylethoxy)benzene
PubChem CID112614027
Molecular FormulaC15H14BrFOS
Molecular Weight341.25 g/mol
Exact Mass339.99
IUPAC Name1-(bromomethyl)-3-fluoro-2-(2-phenylsulfanylethoxy)benzene
SMILESFc1cccc(CBr)c1OCCSc1ccccc1
InChIInChI=1S/C15H14BrFOS/c16-11-12-5-4-8-14(17)15(12)18-9-10-19-13-6-2-1-3-7-13/h1-8H,9-11H2
InChIKeyTUVQGJIAYCSKJL-UHFFFAOYSA-N
XLogP4.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(bromomethyl)-3-fluoro-2-(2,2,2-trifluoroethoxy)benzene
CID 112614053
1-(bromomethyl)-3-fluoro-2-(3-methoxy-3-methylbutoxy)benzene
CID 103034332
4-[2-(bromomethyl)-6-fluorophenoxy]-2,2-dimethylbutanenitrile
CID 112613920
1-[3-chloro-2-(2-phenylsulfanylethoxy)phenyl]propan-2-amine
CID 115958347
4-[[2-(bromomethyl)-6-fluorophenoxy]methyl]pyridine
CID 112613976
[3-fluoro-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine
CID 116615174
2-[2-[2-[2-[2,6-bis(bromomethyl)phenoxy]ethoxy]phenoxy]ethoxy]-1,3-bis(bromomethyl)benzene
CID 71329132
1-(bromomethyl)-3-fluoro-2-(2-methylsulfanylphenoxy)benzene
CID 114068030
2-bromo-5-[[2-(bromomethyl)-6-fluorophenoxy]methyl]thiophene
CID 112614060
1-(bromomethyl)-2-[(2-chloro-4-fluorophenyl)methoxy]-3-fluorobenzene
CID 112614047
5-fluoro-2-methyl-4-(2-phenylsulfanylethoxy)aniline
CID 114415779
1-(bromomethyl)-3-fluoro-2-[(5-fluoro-2-methylphenyl)methoxy]benzene
CID 105372213

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-fluoro-2-(2-phenylsulfanylethoxy)benzene?
The IUPAC name of 1-(bromomethyl)-3-fluoro-2-(2-phenylsulfanylethoxy)benzene (CID 112614027) is 1-(bromomethyl)-3-fluoro-2-(2-phenylsulfanylethoxy)benzene.
What is the SMILES notation for 1-(bromomethyl)-3-fluoro-2-(2-phenylsulfanylethoxy)benzene?
The canonical SMILES for 1-(bromomethyl)-3-fluoro-2-(2-phenylsulfanylethoxy)benzene is Fc1cccc(CBr)c1OCCSc1ccccc1.
What is the InChIKey of 1-(bromomethyl)-3-fluoro-2-(2-phenylsulfanylethoxy)benzene?
The InChIKey is TUVQGJIAYCSKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFOS/c16-11-12-5-4-8-14(17)15(12)18-9-10-19-13-6-2-1-3-7-13/h1-8H,9-11H2.
What are the key properties of 1-(bromomethyl)-3-fluoro-2-(2-phenylsulfanylethoxy)benzene?
1-(bromomethyl)-3-fluoro-2-(2-phenylsulfanylethoxy)benzene has a molecular weight of 341.25 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-fluoro-2-(2-phenylsulfanylethoxy)benzene is sourced from PubChem (CID 112614027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).