ethyl 2-ethylsulfanyl-4-fluorobenzoate

C11H13FO2S — CID 91875883

IUPACethyl 2-ethylsulfanyl-4-fluorobenzoate
SMILESCCOC(=O)c1ccc(F)cc1SCC
InChIInChI=1S/C11H13FO2S/c1-3-14-11(13)9-6-5-8(12)7-10(9)15-4-2/h5-7H,3-4H2,1-2H3
InChIKeyLMBULRPIZLETPM-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.11
Rot. Bonds4

About ethyl 2-ethylsulfanyl-4-fluorobenzoate

ethyl 2-ethylsulfanyl-4-fluorobenzoate (PubChem CID 91875883) has the molecular formula C11H13FO2S and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl 2-ethylsulfanyl-4-fluorobenzoate.

Molecular Properties

Compound Nameethyl 2-ethylsulfanyl-4-fluorobenzoate
PubChem CID91875883
Molecular FormulaC11H13FO2S
Molecular Weight228.29 g/mol
Exact Mass228.06
IUPAC Nameethyl 2-ethylsulfanyl-4-fluorobenzoate
SMILESCCOC(=O)c1ccc(F)cc1SCC
InChIInChI=1S/C11H13FO2S/c1-3-14-11(13)9-6-5-8(12)7-10(9)15-4-2/h5-7H,3-4H2,1-2H3
InChIKeyLMBULRPIZLETPM-UHFFFAOYSA-N
XLogP3.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-ethylsulfanyl-4-(trifluoromethyl)benzoate
CID 91876377
ethane;ethyl 5-fluoro-2-methylbenzoate
CID 143556291
ethyl 4-fluoro-2-hydrazinylbenzoate
CID 131143965
4-(2-ethoxycarbonyl-5-fluorophenyl)-3,4-dihydroxybutanoic acid
CID 171878533
ethyl 4-ethylsulfanyl-2-methylbenzoate
CID 91876396
2-(2-ethoxycarbonyl-4-fluorophenyl)acetic acid
CID 91882242
ethyl 5-fluoro-2-propan-2-yloxybenzoate
CID 82551429
ethyl 2-cyclopropyl-4-fluorobenzoate
CID 150607366
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-fluorobenzene-1,2-dicarboxylate
CID 69124983
ethyl 5-fluoro-2-formylbenzoate
CID 124705480
ethyl 4-ethylsulfanyl-2-hydroxybenzoate
CID 91876432

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethylsulfanyl-4-fluorobenzoate?
The IUPAC name of ethyl 2-ethylsulfanyl-4-fluorobenzoate (CID 91875883) is ethyl 2-ethylsulfanyl-4-fluorobenzoate.
What is the SMILES notation for ethyl 2-ethylsulfanyl-4-fluorobenzoate?
The canonical SMILES for ethyl 2-ethylsulfanyl-4-fluorobenzoate is CCOC(=O)c1ccc(F)cc1SCC.
What is the InChIKey of ethyl 2-ethylsulfanyl-4-fluorobenzoate?
The InChIKey is LMBULRPIZLETPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2S/c1-3-14-11(13)9-6-5-8(12)7-10(9)15-4-2/h5-7H,3-4H2,1-2H3.
What are the key properties of ethyl 2-ethylsulfanyl-4-fluorobenzoate?
ethyl 2-ethylsulfanyl-4-fluorobenzoate has a molecular weight of 228.29 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethylsulfanyl-4-fluorobenzoate is sourced from PubChem (CID 91875883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).