ethyl 4-phenylsulfanylbenzoate

C15H14O2S — CID 15573904

IUPACethyl 4-phenylsulfanylbenzoate
SMILESCCOC(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C15H14O2S/c1-2-17-15(16)12-8-10-14(11-9-12)18-13-6-4-3-5-7-13/h3-11H,2H2,1H3
InChIKeyMWWSTEHPUCOQQV-UHFFFAOYSA-N
MW258.34 g/mol
LogP4.01
Rot. Bonds4

About ethyl 4-phenylsulfanylbenzoate

ethyl 4-phenylsulfanylbenzoate (PubChem CID 15573904) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is ethyl 4-phenylsulfanylbenzoate.

Molecular Properties

Compound Nameethyl 4-phenylsulfanylbenzoate
PubChem CID15573904
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC Nameethyl 4-phenylsulfanylbenzoate
SMILESCCOC(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C15H14O2S/c1-2-17-15(16)12-8-10-14(11-9-12)18-13-6-4-3-5-7-13/h3-11H,2H2,1H3
InChIKeyMWWSTEHPUCOQQV-UHFFFAOYSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl 4-(4-phenylbuta-1,3-diynyl)benzoate
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ethyl 3-hydroxy-5-methyl-4-phenylsulfanylbenzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenylsulfanylbenzoate?
The IUPAC name of ethyl 4-phenylsulfanylbenzoate (CID 15573904) is ethyl 4-phenylsulfanylbenzoate.
What is the SMILES notation for ethyl 4-phenylsulfanylbenzoate?
The canonical SMILES for ethyl 4-phenylsulfanylbenzoate is CCOC(=O)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of ethyl 4-phenylsulfanylbenzoate?
The InChIKey is MWWSTEHPUCOQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2S/c1-2-17-15(16)12-8-10-14(11-9-12)18-13-6-4-3-5-7-13/h3-11H,2H2,1H3.
What are the key properties of ethyl 4-phenylsulfanylbenzoate?
ethyl 4-phenylsulfanylbenzoate has a molecular weight of 258.34 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenylsulfanylbenzoate is sourced from PubChem (CID 15573904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).