ethyl 5-chloro-4-methylthiophene-2-carboxylate

C8H9ClO2S — CID 12605958

IUPACethyl 5-chloro-4-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1cc(C)c(Cl)s1
InChIInChI=1S/C8H9ClO2S/c1-3-11-8(10)6-4-5(2)7(9)12-6/h4H,3H2,1-2H3
InChIKeyXZTXAKUKHNXJQJ-UHFFFAOYSA-N
MW204.68 g/mol
LogP2.89
Rot. Bonds2

About ethyl 5-chloro-4-methylthiophene-2-carboxylate

ethyl 5-chloro-4-methylthiophene-2-carboxylate (PubChem CID 12605958) has the molecular formula C8H9ClO2S and a molecular weight of 204.68 g/mol. Its IUPAC name is ethyl 5-chloro-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-4-methylthiophene-2-carboxylate
PubChem CID12605958
Molecular FormulaC8H9ClO2S
Molecular Weight204.68 g/mol
Exact Mass204.00
IUPAC Nameethyl 5-chloro-4-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1cc(C)c(Cl)s1
InChIInChI=1S/C8H9ClO2S/c1-3-11-8(10)6-4-5(2)7(9)12-6/h4H,3H2,1-2H3
InChIKeyXZTXAKUKHNXJQJ-UHFFFAOYSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.68
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-4-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-chloro-4-methylthiophene-2-carboxylate (CID 12605958) is ethyl 5-chloro-4-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-chloro-4-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-chloro-4-methylthiophene-2-carboxylate is CCOC(=O)c1cc(C)c(Cl)s1.
What is the InChIKey of ethyl 5-chloro-4-methylthiophene-2-carboxylate?
The InChIKey is XZTXAKUKHNXJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO2S/c1-3-11-8(10)6-4-5(2)7(9)12-6/h4H,3H2,1-2H3.
What are the key properties of ethyl 5-chloro-4-methylthiophene-2-carboxylate?
ethyl 5-chloro-4-methylthiophene-2-carboxylate has a molecular weight of 204.68 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 12605958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).