methyl 3-(3-oxobutan-2-yloxy)thiophene-2-carboxylate

C10H12O4S — CID 2764365

IUPACmethyl 3-(3-oxobutan-2-yloxy)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1OC(C)C(C)=O
InChIInChI=1S/C10H12O4S/c1-6(11)7(2)14-8-4-5-15-9(8)10(12)13-3/h4-5,7H,1-3H3
InChIKeyOFDOMMHJXSNKOP-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.89
Rot. Bonds4

About methyl 3-(3-oxobutan-2-yloxy)thiophene-2-carboxylate

methyl 3-(3-oxobutan-2-yloxy)thiophene-2-carboxylate (PubChem CID 2764365) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is methyl 3-(3-oxobutan-2-yloxy)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-oxobutan-2-yloxy)thiophene-2-carboxylate
PubChem CID2764365
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Namemethyl 3-(3-oxobutan-2-yloxy)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1OC(C)C(C)=O
InChIInChI=1S/C10H12O4S/c1-6(11)7(2)14-8-4-5-15-9(8)10(12)13-3/h4-5,7H,1-3H3
InChIKeyOFDOMMHJXSNKOP-UHFFFAOYSA-N
XLogP1.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-oxobutan-2-yloxy)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(3-oxobutan-2-yloxy)thiophene-2-carboxylate (CID 2764365) is methyl 3-(3-oxobutan-2-yloxy)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(3-oxobutan-2-yloxy)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(3-oxobutan-2-yloxy)thiophene-2-carboxylate is COC(=O)c1sccc1OC(C)C(C)=O.
What is the InChIKey of methyl 3-(3-oxobutan-2-yloxy)thiophene-2-carboxylate?
The InChIKey is OFDOMMHJXSNKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c1-6(11)7(2)14-8-4-5-15-9(8)10(12)13-3/h4-5,7H,1-3H3.
What are the key properties of methyl 3-(3-oxobutan-2-yloxy)thiophene-2-carboxylate?
methyl 3-(3-oxobutan-2-yloxy)thiophene-2-carboxylate has a molecular weight of 228.27 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-oxobutan-2-yloxy)thiophene-2-carboxylate is sourced from PubChem (CID 2764365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).