ethyl 5-methyl-2,3-dihydrothiophene-4-carboxylate

C8H12O2S — CID 10419641

IUPACethyl 5-methyl-2,3-dihydrothiophene-4-carboxylate
SMILESCCOC(=O)C1=C(C)SCC1
InChIInChI=1S/C8H12O2S/c1-3-10-8(9)7-4-5-11-6(7)2/h3-5H2,1-2H3
InChIKeyQXPUCLJLUPGDLK-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.96
Rot. Bonds2

About ethyl 5-methyl-2,3-dihydrothiophene-4-carboxylate

ethyl 5-methyl-2,3-dihydrothiophene-4-carboxylate (PubChem CID 10419641) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is ethyl 5-methyl-2,3-dihydrothiophene-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2,3-dihydrothiophene-4-carboxylate
PubChem CID10419641
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Nameethyl 5-methyl-2,3-dihydrothiophene-4-carboxylate
SMILESCCOC(=O)C1=C(C)SCC1
InChIInChI=1S/C8H12O2S/c1-3-10-8(9)7-4-5-11-6(7)2/h3-5H2,1-2H3
InChIKeyQXPUCLJLUPGDLK-UHFFFAOYSA-N
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2,3-dihydrothiophene-4-carboxylate?
The IUPAC name of ethyl 5-methyl-2,3-dihydrothiophene-4-carboxylate (CID 10419641) is ethyl 5-methyl-2,3-dihydrothiophene-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2,3-dihydrothiophene-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-2,3-dihydrothiophene-4-carboxylate is CCOC(=O)C1=C(C)SCC1.
What is the InChIKey of ethyl 5-methyl-2,3-dihydrothiophene-4-carboxylate?
The InChIKey is QXPUCLJLUPGDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S/c1-3-10-8(9)7-4-5-11-6(7)2/h3-5H2,1-2H3.
What are the key properties of ethyl 5-methyl-2,3-dihydrothiophene-4-carboxylate?
ethyl 5-methyl-2,3-dihydrothiophene-4-carboxylate has a molecular weight of 172.25 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2,3-dihydrothiophene-4-carboxylate is sourced from PubChem (CID 10419641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).