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

C17H18O2S — CID 14927153

IUPACethyl 4-[(4-methylphenyl)sulfanylmethyl]benzoate
SMILESCCOC(=O)c1ccc(CSc2ccc(C)cc2)cc1
InChIInChI=1S/C17H18O2S/c1-3-19-17(18)15-8-6-14(7-9-15)12-20-16-10-4-13(2)5-11-16/h4-11H,3,12H2,1-2H3
InChIKeyXATRUNCJHBEILC-UHFFFAOYSA-N
MW286.40 g/mol
LogP4.46
Rot. Bonds5

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

ethyl 4-[(4-methylphenyl)sulfanylmethyl]benzoate (PubChem CID 14927153) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is ethyl 4-[(4-methylphenyl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-methylphenyl)sulfanylmethyl]benzoate
PubChem CID14927153
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Nameethyl 4-[(4-methylphenyl)sulfanylmethyl]benzoate
SMILESCCOC(=O)c1ccc(CSc2ccc(C)cc2)cc1
InChIInChI=1S/C17H18O2S/c1-3-19-17(18)15-8-6-14(7-9-15)12-20-16-10-4-13(2)5-11-16/h4-11H,3,12H2,1-2H3
InChIKeyXATRUNCJHBEILC-UHFFFAOYSA-N
XLogP4.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[(4-fluorophenyl)sulfanylmethyl]benzoate
CID 126180258
ethyl 4-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 21013467
ethyl 4-[(4-methylphenyl)methyl]benzoate
CID 53487512
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-propylsulfanylbenzoate
CID 82553757
ethyl 4-[2-(4-methylphenyl)acetyl]benzoate
CID 15182973
ethyl 4-[[(4-methylphenyl)methylamino]methyl]benzoate
CID 5019647
methyl 4-[(4-propanoylphenyl)sulfanylmethyl]benzoate
CID 94779400
ethyl 1-[4-[(4-methylphenyl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate
CID 3470686
ethyl 4-[hydroxy-(4-methylphenyl)methyl]benzoate
CID 138971712
ethyl 4-[[8-[4-[(4-ethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
CID 46083745

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-methylphenyl)sulfanylmethyl]benzoate?
The IUPAC name of ethyl 4-[(4-methylphenyl)sulfanylmethyl]benzoate (CID 14927153) is ethyl 4-[(4-methylphenyl)sulfanylmethyl]benzoate.
What is the SMILES notation for ethyl 4-[(4-methylphenyl)sulfanylmethyl]benzoate?
The canonical SMILES for ethyl 4-[(4-methylphenyl)sulfanylmethyl]benzoate is CCOC(=O)c1ccc(CSc2ccc(C)cc2)cc1.
What is the InChIKey of ethyl 4-[(4-methylphenyl)sulfanylmethyl]benzoate?
The InChIKey is XATRUNCJHBEILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2S/c1-3-19-17(18)15-8-6-14(7-9-15)12-20-16-10-4-13(2)5-11-16/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 4-[(4-methylphenyl)sulfanylmethyl]benzoate?
ethyl 4-[(4-methylphenyl)sulfanylmethyl]benzoate has a molecular weight of 286.40 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-methylphenyl)sulfanylmethyl]benzoate is sourced from PubChem (CID 14927153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).