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

C14H12BrFOS — CID 114068030

IUPAC1-(bromomethyl)-3-fluoro-2-(2-methylsulfanylphenoxy)benzene
SMILESCSc1ccccc1Oc1c(F)cccc1CBr
InChIInChI=1S/C14H12BrFOS/c1-18-13-8-3-2-7-12(13)17-14-10(9-15)5-4-6-11(14)16/h2-8H,9H2,1H3
InChIKeyWFDAEKMBMDDADM-UHFFFAOYSA-N
MW327.22 g/mol
LogP5.23
Rot. Bonds4

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

1-(bromomethyl)-3-fluoro-2-(2-methylsulfanylphenoxy)benzene (PubChem CID 114068030) has the molecular formula C14H12BrFOS and a molecular weight of 327.22 g/mol. Its IUPAC name is 1-(bromomethyl)-3-fluoro-2-(2-methylsulfanylphenoxy)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-fluoro-2-(2-methylsulfanylphenoxy)benzene
PubChem CID114068030
Molecular FormulaC14H12BrFOS
Molecular Weight327.22 g/mol
Exact Mass325.98
IUPAC Name1-(bromomethyl)-3-fluoro-2-(2-methylsulfanylphenoxy)benzene
SMILESCSc1ccccc1Oc1c(F)cccc1CBr
InChIInChI=1S/C14H12BrFOS/c1-18-13-8-3-2-7-12(13)17-14-10(9-15)5-4-6-11(14)16/h2-8H,9H2,1H3
InChIKeyWFDAEKMBMDDADM-UHFFFAOYSA-N
XLogP5.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.22
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(bromomethyl)-1-(2-methylsulfanylphenoxy)benzene
CID 114061682
1-(bromomethyl)-3-fluoro-2-(4-propylphenoxy)benzene
CID 114068020
1-(bromomethyl)-2-[2-(bromomethyl)phenoxy]benzene;ethane
CID 91089449
2-(bromomethyl)-1-(2-methylsulfanylphenoxy)-4-nitrobenzene
CID 107088524
1-(bromomethyl)-3-fluoro-2-(2-phenylsulfanylethoxy)benzene
CID 112614027
1-(bromomethyl)-3-chloro-2-(2-propan-2-ylphenoxy)benzene
CID 114067986
ethane;1-fluoro-2-methylsulfanylbenzene
CID 143031250
1-(bromomethyl)-2-[(2,3-difluorophenyl)methoxy]-3-methoxybenzene
CID 43659017
1-(bromomethyl)-3-fluoro-2-(2,2,2-trifluoroethoxy)benzene
CID 112614053
[2-(2-chlorophenoxy)-3-fluorophenyl]methanamine
CID 114069271
2-(chloromethyl)-4-fluoro-1-(2-methylsulfanylphenoxy)benzene
CID 55246542
1-(2,6-difluorophenoxy)naphthalene
CID 90910204

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-fluoro-2-(2-methylsulfanylphenoxy)benzene?
The IUPAC name of 1-(bromomethyl)-3-fluoro-2-(2-methylsulfanylphenoxy)benzene (CID 114068030) is 1-(bromomethyl)-3-fluoro-2-(2-methylsulfanylphenoxy)benzene.
What is the SMILES notation for 1-(bromomethyl)-3-fluoro-2-(2-methylsulfanylphenoxy)benzene?
The canonical SMILES for 1-(bromomethyl)-3-fluoro-2-(2-methylsulfanylphenoxy)benzene is CSc1ccccc1Oc1c(F)cccc1CBr.
What is the InChIKey of 1-(bromomethyl)-3-fluoro-2-(2-methylsulfanylphenoxy)benzene?
The InChIKey is WFDAEKMBMDDADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFOS/c1-18-13-8-3-2-7-12(13)17-14-10(9-15)5-4-6-11(14)16/h2-8H,9H2,1H3.
What are the key properties of 1-(bromomethyl)-3-fluoro-2-(2-methylsulfanylphenoxy)benzene?
1-(bromomethyl)-3-fluoro-2-(2-methylsulfanylphenoxy)benzene has a molecular weight of 327.22 g/mol, XLogP of 5.23, 4 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-methylsulfanylphenoxy)benzene is sourced from PubChem (CID 114068030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).