ethyl 3-(4-methylsulfanylphenyl)propanoate

C12H16O2S — CID 11264586

IUPACethyl 3-(4-methylsulfanylphenyl)propanoate
SMILESCCOC(=O)CCc1ccc(SC)cc1
InChIInChI=1S/C12H16O2S/c1-3-14-12(13)9-6-10-4-7-11(15-2)8-5-10/h4-5,7-8H,3,6,9H2,1-2H3
InChIKeyMANNMZKKXCPUKL-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.90
Rot. Bonds5

About ethyl 3-(4-methylsulfanylphenyl)propanoate

ethyl 3-(4-methylsulfanylphenyl)propanoate (PubChem CID 11264586) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is ethyl 3-(4-methylsulfanylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-methylsulfanylphenyl)propanoate
PubChem CID11264586
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Nameethyl 3-(4-methylsulfanylphenyl)propanoate
SMILESCCOC(=O)CCc1ccc(SC)cc1
InChIInChI=1S/C12H16O2S/c1-3-14-12(13)9-6-10-4-7-11(15-2)8-5-10/h4-5,7-8H,3,6,9H2,1-2H3
InChIKeyMANNMZKKXCPUKL-UHFFFAOYSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylsulfanylphenyl)propanoate?
The IUPAC name of ethyl 3-(4-methylsulfanylphenyl)propanoate (CID 11264586) is ethyl 3-(4-methylsulfanylphenyl)propanoate.
What is the SMILES notation for ethyl 3-(4-methylsulfanylphenyl)propanoate?
The canonical SMILES for ethyl 3-(4-methylsulfanylphenyl)propanoate is CCOC(=O)CCc1ccc(SC)cc1.
What is the InChIKey of ethyl 3-(4-methylsulfanylphenyl)propanoate?
The InChIKey is MANNMZKKXCPUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-3-14-12(13)9-6-10-4-7-11(15-2)8-5-10/h4-5,7-8H,3,6,9H2,1-2H3.
What are the key properties of ethyl 3-(4-methylsulfanylphenyl)propanoate?
ethyl 3-(4-methylsulfanylphenyl)propanoate has a molecular weight of 224.32 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylsulfanylphenyl)propanoate is sourced from PubChem (CID 11264586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).