methyl 4-methylsulfanyl-2-(1,2,2-trifluoroethoxymethyl)benzoate

C12H13F3O3S — CID 67815265

IUPACmethyl 4-methylsulfanyl-2-(1,2,2-trifluoroethoxymethyl)benzoate
SMILESCOC(=O)c1ccc(SC)cc1COC(F)C(F)F
InChIInChI=1S/C12H13F3O3S/c1-17-12(16)9-4-3-8(19-2)5-7(9)6-18-11(15)10(13)14/h3-5,10-11H,6H2,1-2H3
InChIKeySFHATLOLKZYBOU-UHFFFAOYSA-N
MW294.29 g/mol
LogP3.27
Rot. Bonds6

About methyl 4-methylsulfanyl-2-(1,2,2-trifluoroethoxymethyl)benzoate

methyl 4-methylsulfanyl-2-(1,2,2-trifluoroethoxymethyl)benzoate (PubChem CID 67815265) has the molecular formula C12H13F3O3S and a molecular weight of 294.29 g/mol. Its IUPAC name is methyl 4-methylsulfanyl-2-(1,2,2-trifluoroethoxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-methylsulfanyl-2-(1,2,2-trifluoroethoxymethyl)benzoate
PubChem CID67815265
Molecular FormulaC12H13F3O3S
Molecular Weight294.29 g/mol
Exact Mass294.05
IUPAC Namemethyl 4-methylsulfanyl-2-(1,2,2-trifluoroethoxymethyl)benzoate
SMILESCOC(=O)c1ccc(SC)cc1COC(F)C(F)F
InChIInChI=1S/C12H13F3O3S/c1-17-12(16)9-4-3-8(19-2)5-7(9)6-18-11(15)10(13)14/h3-5,10-11H,6H2,1-2H3
InChIKeySFHATLOLKZYBOU-UHFFFAOYSA-N
XLogP3.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-bromo-2-(1,2,2-trifluoroethoxymethyl)benzoate
CID 67600290
methyl 2-ethyl-5-methylsulfanylbenzoate
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methyl 2-amino-5-methylsulfanylbenzoate
CID 12719204
methyl 4-methylsulfanyl-2-propoxybenzoate
CID 86116633
dimethyl 2-(methoxymethyl)benzene-1,4-dicarboxylate
CID 11390757
methyl 4-(4-aminophenyl)sulfanyl-2-ethylbenzoate
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methyl 2-(2-fluoro-4-methylsulfanylphenyl)acetate
CID 91881338
methyl 2-(3-fluorophenyl)-5-methylsulfanylbenzoate
CID 143289095
methyl 4-(butan-2-yloxymethyl)-2-fluorobenzoate
CID 106698392
methyl 5-methylsulfanyl-1H-indole-3-carboxylate
CID 89470406
ethyl 2-(methoxymethyl)-5-methylsulfanylbenzoate
CID 91881292

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfanyl-2-(1,2,2-trifluoroethoxymethyl)benzoate?
The IUPAC name of methyl 4-methylsulfanyl-2-(1,2,2-trifluoroethoxymethyl)benzoate (CID 67815265) is methyl 4-methylsulfanyl-2-(1,2,2-trifluoroethoxymethyl)benzoate.
What is the SMILES notation for methyl 4-methylsulfanyl-2-(1,2,2-trifluoroethoxymethyl)benzoate?
The canonical SMILES for methyl 4-methylsulfanyl-2-(1,2,2-trifluoroethoxymethyl)benzoate is COC(=O)c1ccc(SC)cc1COC(F)C(F)F.
What is the InChIKey of methyl 4-methylsulfanyl-2-(1,2,2-trifluoroethoxymethyl)benzoate?
The InChIKey is SFHATLOLKZYBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3S/c1-17-12(16)9-4-3-8(19-2)5-7(9)6-18-11(15)10(13)14/h3-5,10-11H,6H2,1-2H3.
What are the key properties of methyl 4-methylsulfanyl-2-(1,2,2-trifluoroethoxymethyl)benzoate?
methyl 4-methylsulfanyl-2-(1,2,2-trifluoroethoxymethyl)benzoate has a molecular weight of 294.29 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfanyl-2-(1,2,2-trifluoroethoxymethyl)benzoate is sourced from PubChem (CID 67815265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).