1-(chloromethyl)-3-fluoro-5-methylsulfanylbenzene

C8H8ClFS — CID 59640825

IUPAC1-(chloromethyl)-3-fluoro-5-methylsulfanylbenzene
SMILESCSc1cc(F)cc(CCl)c1
InChIInChI=1S/C8H8ClFS/c1-11-8-3-6(5-9)2-7(10)4-8/h2-4H,5H2,1H3
InChIKeyVBSAHEYRZDYDMB-UHFFFAOYSA-N
MW190.67 g/mol
LogP3.29
Rot. Bonds2

About 1-(chloromethyl)-3-fluoro-5-methylsulfanylbenzene

1-(chloromethyl)-3-fluoro-5-methylsulfanylbenzene (PubChem CID 59640825) has the molecular formula C8H8ClFS and a molecular weight of 190.67 g/mol. Its IUPAC name is 1-(chloromethyl)-3-fluoro-5-methylsulfanylbenzene.

Molecular Properties

Compound Name1-(chloromethyl)-3-fluoro-5-methylsulfanylbenzene
PubChem CID59640825
Molecular FormulaC8H8ClFS
Molecular Weight190.67 g/mol
Exact Mass190.00
IUPAC Name1-(chloromethyl)-3-fluoro-5-methylsulfanylbenzene
SMILESCSc1cc(F)cc(CCl)c1
InChIInChI=1S/C8H8ClFS/c1-11-8-3-6(5-9)2-7(10)4-8/h2-4H,5H2,1H3
InChIKeyVBSAHEYRZDYDMB-UHFFFAOYSA-N
XLogP3.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-3-fluoro-5-methylsulfanylbenzene?
The IUPAC name of 1-(chloromethyl)-3-fluoro-5-methylsulfanylbenzene (CID 59640825) is 1-(chloromethyl)-3-fluoro-5-methylsulfanylbenzene.
What is the SMILES notation for 1-(chloromethyl)-3-fluoro-5-methylsulfanylbenzene?
The canonical SMILES for 1-(chloromethyl)-3-fluoro-5-methylsulfanylbenzene is CSc1cc(F)cc(CCl)c1.
What is the InChIKey of 1-(chloromethyl)-3-fluoro-5-methylsulfanylbenzene?
The InChIKey is VBSAHEYRZDYDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClFS/c1-11-8-3-6(5-9)2-7(10)4-8/h2-4H,5H2,1H3.
What are the key properties of 1-(chloromethyl)-3-fluoro-5-methylsulfanylbenzene?
1-(chloromethyl)-3-fluoro-5-methylsulfanylbenzene has a molecular weight of 190.67 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3-fluoro-5-methylsulfanylbenzene is sourced from PubChem (CID 59640825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).