ethyl 3-(2-methylbutyl)thiophene-2-carboxylate

C12H18O2S — CID 165449335

IUPACethyl 3-(2-methylbutyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sccc1CC(C)CC
InChIInChI=1S/C12H18O2S/c1-4-9(3)8-10-6-7-15-11(10)12(13)14-5-2/h6-7,9H,4-5,8H2,1-3H3
InChIKeyXCTRFGQJBRNXKI-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.51
Rot. Bonds5

About ethyl 3-(2-methylbutyl)thiophene-2-carboxylate

ethyl 3-(2-methylbutyl)thiophene-2-carboxylate (PubChem CID 165449335) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is ethyl 3-(2-methylbutyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-methylbutyl)thiophene-2-carboxylate
PubChem CID165449335
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Nameethyl 3-(2-methylbutyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sccc1CC(C)CC
InChIInChI=1S/C12H18O2S/c1-4-9(3)8-10-6-7-15-11(10)12(13)14-5-2/h6-7,9H,4-5,8H2,1-3H3
InChIKeyXCTRFGQJBRNXKI-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methylbutyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 3-(2-methylbutyl)thiophene-2-carboxylate (CID 165449335) is ethyl 3-(2-methylbutyl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-(2-methylbutyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-(2-methylbutyl)thiophene-2-carboxylate is CCOC(=O)c1sccc1CC(C)CC.
What is the InChIKey of ethyl 3-(2-methylbutyl)thiophene-2-carboxylate?
The InChIKey is XCTRFGQJBRNXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-4-9(3)8-10-6-7-15-11(10)12(13)14-5-2/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of ethyl 3-(2-methylbutyl)thiophene-2-carboxylate?
ethyl 3-(2-methylbutyl)thiophene-2-carboxylate has a molecular weight of 226.34 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methylbutyl)thiophene-2-carboxylate is sourced from PubChem (CID 165449335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).