methyl 5-chloro-2-fluoro-3-methylsulfanylbenzoate

C9H8ClFO2S — CID 164892417

IUPACmethyl 5-chloro-2-fluoro-3-methylsulfanylbenzoate
SMILESCOC(=O)c1cc(Cl)cc(SC)c1F
InChIInChI=1S/C9H8ClFO2S/c1-13-9(12)6-3-5(10)4-7(14-2)8(6)11/h3-4H,1-2H3
InChIKeyZTKCFWIENPUJHH-UHFFFAOYSA-N
MW234.68 g/mol
LogP2.99
Rot. Bonds2

About methyl 5-chloro-2-fluoro-3-methylsulfanylbenzoate

methyl 5-chloro-2-fluoro-3-methylsulfanylbenzoate (PubChem CID 164892417) has the molecular formula C9H8ClFO2S and a molecular weight of 234.68 g/mol. Its IUPAC name is methyl 5-chloro-2-fluoro-3-methylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-fluoro-3-methylsulfanylbenzoate
PubChem CID164892417
Molecular FormulaC9H8ClFO2S
Molecular Weight234.68 g/mol
Exact Mass233.99
IUPAC Namemethyl 5-chloro-2-fluoro-3-methylsulfanylbenzoate
SMILESCOC(=O)c1cc(Cl)cc(SC)c1F
InChIInChI=1S/C9H8ClFO2S/c1-13-9(12)6-3-5(10)4-7(14-2)8(6)11/h3-4H,1-2H3
InChIKeyZTKCFWIENPUJHH-UHFFFAOYSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.68
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-fluoro-3-methylsulfanylbenzoate?
The IUPAC name of methyl 5-chloro-2-fluoro-3-methylsulfanylbenzoate (CID 164892417) is methyl 5-chloro-2-fluoro-3-methylsulfanylbenzoate.
What is the SMILES notation for methyl 5-chloro-2-fluoro-3-methylsulfanylbenzoate?
The canonical SMILES for methyl 5-chloro-2-fluoro-3-methylsulfanylbenzoate is COC(=O)c1cc(Cl)cc(SC)c1F.
What is the InChIKey of methyl 5-chloro-2-fluoro-3-methylsulfanylbenzoate?
The InChIKey is ZTKCFWIENPUJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFO2S/c1-13-9(12)6-3-5(10)4-7(14-2)8(6)11/h3-4H,1-2H3.
What are the key properties of methyl 5-chloro-2-fluoro-3-methylsulfanylbenzoate?
methyl 5-chloro-2-fluoro-3-methylsulfanylbenzoate has a molecular weight of 234.68 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-fluoro-3-methylsulfanylbenzoate is sourced from PubChem (CID 164892417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).