ethyl 4-chloro-3-ethylsulfanylbenzoate

C11H13ClO2S — CID 91876324

IUPACethyl 4-chloro-3-ethylsulfanylbenzoate
SMILESCCOC(=O)c1ccc(Cl)c(SCC)c1
InChIInChI=1S/C11H13ClO2S/c1-3-14-11(13)8-5-6-9(12)10(7-8)15-4-2/h5-7H,3-4H2,1-2H3
InChIKeyLOWZTRXBFKKSQH-UHFFFAOYSA-N
MW244.74 g/mol
LogP3.63
Rot. Bonds4

About ethyl 4-chloro-3-ethylsulfanylbenzoate

ethyl 4-chloro-3-ethylsulfanylbenzoate (PubChem CID 91876324) has the molecular formula C11H13ClO2S and a molecular weight of 244.74 g/mol. Its IUPAC name is ethyl 4-chloro-3-ethylsulfanylbenzoate.

Molecular Properties

Compound Nameethyl 4-chloro-3-ethylsulfanylbenzoate
PubChem CID91876324
Molecular FormulaC11H13ClO2S
Molecular Weight244.74 g/mol
Exact Mass244.03
IUPAC Nameethyl 4-chloro-3-ethylsulfanylbenzoate
SMILESCCOC(=O)c1ccc(Cl)c(SCC)c1
InChIInChI=1S/C11H13ClO2S/c1-3-14-11(13)8-5-6-9(12)10(7-8)15-4-2/h5-7H,3-4H2,1-2H3
InChIKeyLOWZTRXBFKKSQH-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-3-ethylsulfanylbenzoate?
The IUPAC name of ethyl 4-chloro-3-ethylsulfanylbenzoate (CID 91876324) is ethyl 4-chloro-3-ethylsulfanylbenzoate.
What is the SMILES notation for ethyl 4-chloro-3-ethylsulfanylbenzoate?
The canonical SMILES for ethyl 4-chloro-3-ethylsulfanylbenzoate is CCOC(=O)c1ccc(Cl)c(SCC)c1.
What is the InChIKey of ethyl 4-chloro-3-ethylsulfanylbenzoate?
The InChIKey is LOWZTRXBFKKSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2S/c1-3-14-11(13)8-5-6-9(12)10(7-8)15-4-2/h5-7H,3-4H2,1-2H3.
What are the key properties of ethyl 4-chloro-3-ethylsulfanylbenzoate?
ethyl 4-chloro-3-ethylsulfanylbenzoate has a molecular weight of 244.74 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-3-ethylsulfanylbenzoate is sourced from PubChem (CID 91876324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).