ethyl 4-[(4-fluorophenyl)sulfanylmethyl]benzoate

C16H15FO2S — CID 126180258

IUPACethyl 4-[(4-fluorophenyl)sulfanylmethyl]benzoate
SMILESCCOC(=O)c1ccc(CSc2ccc(F)cc2)cc1
InChIInChI=1S/C16H15FO2S/c1-2-19-16(18)13-5-3-12(4-6-13)11-20-15-9-7-14(17)8-10-15/h3-10H,2,11H2,1H3
InChIKeyQNIFOBFPVOQZKK-UHFFFAOYSA-N
MW290.36 g/mol
LogP4.29
Rot. Bonds5

About ethyl 4-[(4-fluorophenyl)sulfanylmethyl]benzoate

ethyl 4-[(4-fluorophenyl)sulfanylmethyl]benzoate (PubChem CID 126180258) has the molecular formula C16H15FO2S and a molecular weight of 290.36 g/mol. Its IUPAC name is ethyl 4-[(4-fluorophenyl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-fluorophenyl)sulfanylmethyl]benzoate
PubChem CID126180258
Molecular FormulaC16H15FO2S
Molecular Weight290.36 g/mol
Exact Mass290.08
IUPAC Nameethyl 4-[(4-fluorophenyl)sulfanylmethyl]benzoate
SMILESCCOC(=O)c1ccc(CSc2ccc(F)cc2)cc1
InChIInChI=1S/C16H15FO2S/c1-2-19-16(18)13-5-3-12(4-6-13)11-20-15-9-7-14(17)8-10-15/h3-10H,2,11H2,1H3
InChIKeyQNIFOBFPVOQZKK-UHFFFAOYSA-N
XLogP4.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[(4-methylphenyl)sulfanylmethyl]benzoate
CID 14927153
ethyl 4-[(4-fluorophenyl)methyl]benzoate
CID 71541120
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
ethyl 4-[[(1R,5S)-8-[4-[(4-fluorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
CID 92771899
ethyl 4-propylsulfanylbenzoate
CID 82553757
ethyl 4-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 21013467
methyl 4-[(4-propanoylphenyl)sulfanylmethyl]benzoate
CID 94779400
ethyl 4-[[8-[4-[(4-ethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
CID 46083745
ethyl 3-chloro-4-[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]amino]benzoate
CID 30396105
ethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate chloride
CID 82018166
ethyl 4-[(4-fluorophenyl)methylcarbamoylamino]benzoate
CID 108867631
ethyl 4-(hydroxymethyl)benzoate;methane
CID 162096711

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-fluorophenyl)sulfanylmethyl]benzoate?
The IUPAC name of ethyl 4-[(4-fluorophenyl)sulfanylmethyl]benzoate (CID 126180258) is ethyl 4-[(4-fluorophenyl)sulfanylmethyl]benzoate.
What is the SMILES notation for ethyl 4-[(4-fluorophenyl)sulfanylmethyl]benzoate?
The canonical SMILES for ethyl 4-[(4-fluorophenyl)sulfanylmethyl]benzoate is CCOC(=O)c1ccc(CSc2ccc(F)cc2)cc1.
What is the InChIKey of ethyl 4-[(4-fluorophenyl)sulfanylmethyl]benzoate?
The InChIKey is QNIFOBFPVOQZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FO2S/c1-2-19-16(18)13-5-3-12(4-6-13)11-20-15-9-7-14(17)8-10-15/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 4-[(4-fluorophenyl)sulfanylmethyl]benzoate?
ethyl 4-[(4-fluorophenyl)sulfanylmethyl]benzoate has a molecular weight of 290.36 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-fluorophenyl)sulfanylmethyl]benzoate is sourced from PubChem (CID 126180258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).