ethyl 3-(4-chlorophenyl)sulfanylpropanoate

C11H13ClO2S — CID 2796782

IUPACethyl 3-(4-chlorophenyl)sulfanylpropanoate
SMILESCCOC(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO2S/c1-2-14-11(13)7-8-15-10-5-3-9(12)4-6-10/h3-6H,2,7-8H2,1H3
InChIKeyBRFZXJHTDVXXFU-UHFFFAOYSA-N
MW244.74 g/mol
LogP3.39
Rot. Bonds5

About ethyl 3-(4-chlorophenyl)sulfanylpropanoate

ethyl 3-(4-chlorophenyl)sulfanylpropanoate (PubChem CID 2796782) has the molecular formula C11H13ClO2S and a molecular weight of 244.74 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)sulfanylpropanoate
PubChem CID2796782
Molecular FormulaC11H13ClO2S
Molecular Weight244.74 g/mol
Exact Mass244.03
IUPAC Nameethyl 3-(4-chlorophenyl)sulfanylpropanoate
SMILESCCOC(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO2S/c1-2-14-11(13)7-8-15-10-5-3-9(12)4-6-10/h3-6H,2,7-8H2,1H3
InChIKeyBRFZXJHTDVXXFU-UHFFFAOYSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)sulfanylpropanoate?
The IUPAC name of ethyl 3-(4-chlorophenyl)sulfanylpropanoate (CID 2796782) is ethyl 3-(4-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)sulfanylpropanoate is CCOC(=O)CCSc1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)sulfanylpropanoate?
The InChIKey is BRFZXJHTDVXXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2S/c1-2-14-11(13)7-8-15-10-5-3-9(12)4-6-10/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 3-(4-chlorophenyl)sulfanylpropanoate?
ethyl 3-(4-chlorophenyl)sulfanylpropanoate has a molecular weight of 244.74 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 2796782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).