2-(chloromethyl)-4-fluoro-1-(2-methylsulfanylphenoxy)benzene

C14H12ClFOS — CID 55246542

IUPAC2-(chloromethyl)-4-fluoro-1-(2-methylsulfanylphenoxy)benzene
SMILESCSc1ccccc1Oc1ccc(F)cc1CCl
InChIInChI=1S/C14H12ClFOS/c1-18-14-5-3-2-4-13(14)17-12-7-6-11(16)8-10(12)9-15/h2-8H,9H2,1H3
InChIKeyDJADSSSLGXGMKT-UHFFFAOYSA-N
MW282.77 g/mol
LogP5.08
Rot. Bonds4

About 2-(chloromethyl)-4-fluoro-1-(2-methylsulfanylphenoxy)benzene

2-(chloromethyl)-4-fluoro-1-(2-methylsulfanylphenoxy)benzene (PubChem CID 55246542) has the molecular formula C14H12ClFOS and a molecular weight of 282.77 g/mol. Its IUPAC name is 2-(chloromethyl)-4-fluoro-1-(2-methylsulfanylphenoxy)benzene.

Molecular Properties

Compound Name2-(chloromethyl)-4-fluoro-1-(2-methylsulfanylphenoxy)benzene
PubChem CID55246542
Molecular FormulaC14H12ClFOS
Molecular Weight282.77 g/mol
Exact Mass282.03
IUPAC Name2-(chloromethyl)-4-fluoro-1-(2-methylsulfanylphenoxy)benzene
SMILESCSc1ccccc1Oc1ccc(F)cc1CCl
InChIInChI=1S/C14H12ClFOS/c1-18-14-5-3-2-4-13(14)17-12-7-6-11(16)8-10(12)9-15/h2-8H,9H2,1H3
InChIKeyDJADSSSLGXGMKT-UHFFFAOYSA-N
XLogP5.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.77
LogP ≤ 55.08
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

2-(chloromethyl)-4-fluoro-1-(5-fluoro-2-methylphenoxy)benzene
CID 102989965
1-[5-fluoro-2-(2-methylsulfanylphenoxy)phenyl]ethanamine
CID 63649355
1-chloro-2-(chloromethyl)-3-(2-methylsulfanylphenoxy)benzene
CID 63648869
4-bromo-2-(bromomethyl)-1-(2-methylsulfanylphenoxy)benzene
CID 114061682
2-(chloromethyl)-4-fluoro-1-pentan-3-yloxybenzene
CID 107698824
1-[5-chloro-2-(2-methylsulfanylphenoxy)phenyl]butan-2-amine
CID 114863168
1-[2-(chloromethyl)-4-methylphenoxy]-2,4-difluorobenzene
CID 114054766
2,4-dibromo-1-[2-(chloromethyl)-4-fluorophenoxy]benzene
CID 64720458
2-(chloromethyl)-1-(5-fluoro-2-methylphenoxy)-4-methylbenzene
CID 114054837
1-[2-(2-chlorophenoxy)-5-fluorophenyl]propan-2-amine
CID 63804291
2-(bromomethyl)-1-(2-methylsulfanylphenoxy)-4-nitrobenzene
CID 107088524
2-[2-(chloromethyl)-4-fluorophenoxy]-4-fluoro-1-nitrobenzene
CID 61031561

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-fluoro-1-(2-methylsulfanylphenoxy)benzene?
The IUPAC name of 2-(chloromethyl)-4-fluoro-1-(2-methylsulfanylphenoxy)benzene (CID 55246542) is 2-(chloromethyl)-4-fluoro-1-(2-methylsulfanylphenoxy)benzene.
What is the SMILES notation for 2-(chloromethyl)-4-fluoro-1-(2-methylsulfanylphenoxy)benzene?
The canonical SMILES for 2-(chloromethyl)-4-fluoro-1-(2-methylsulfanylphenoxy)benzene is CSc1ccccc1Oc1ccc(F)cc1CCl.
What is the InChIKey of 2-(chloromethyl)-4-fluoro-1-(2-methylsulfanylphenoxy)benzene?
The InChIKey is DJADSSSLGXGMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFOS/c1-18-14-5-3-2-4-13(14)17-12-7-6-11(16)8-10(12)9-15/h2-8H,9H2,1H3.
What are the key properties of 2-(chloromethyl)-4-fluoro-1-(2-methylsulfanylphenoxy)benzene?
2-(chloromethyl)-4-fluoro-1-(2-methylsulfanylphenoxy)benzene has a molecular weight of 282.77 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-fluoro-1-(2-methylsulfanylphenoxy)benzene is sourced from PubChem (CID 55246542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).