ethyl 3-(4-methylphenyl)sulfanylpropanoate

C12H16O2S — CID 3020476

IUPACethyl 3-(4-methylphenyl)sulfanylpropanoate
SMILESCCOC(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C12H16O2S/c1-3-14-12(13)8-9-15-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3
InChIKeyJHQSBVMORQJICP-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.04
Rot. Bonds5

About ethyl 3-(4-methylphenyl)sulfanylpropanoate

ethyl 3-(4-methylphenyl)sulfanylpropanoate (PubChem CID 3020476) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is ethyl 3-(4-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-(4-methylphenyl)sulfanylpropanoate
PubChem CID3020476
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Nameethyl 3-(4-methylphenyl)sulfanylpropanoate
SMILESCCOC(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C12H16O2S/c1-3-14-12(13)8-9-15-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3
InChIKeyJHQSBVMORQJICP-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylphenyl)sulfanylpropanoate?
The IUPAC name of ethyl 3-(4-methylphenyl)sulfanylpropanoate (CID 3020476) is ethyl 3-(4-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for ethyl 3-(4-methylphenyl)sulfanylpropanoate?
The canonical SMILES for ethyl 3-(4-methylphenyl)sulfanylpropanoate is CCOC(=O)CCSc1ccc(C)cc1.
What is the InChIKey of ethyl 3-(4-methylphenyl)sulfanylpropanoate?
The InChIKey is JHQSBVMORQJICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-3-14-12(13)8-9-15-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3.
What are the key properties of ethyl 3-(4-methylphenyl)sulfanylpropanoate?
ethyl 3-(4-methylphenyl)sulfanylpropanoate has a molecular weight of 224.32 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 3020476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).