methyl 4-bromo-3-(cyclobutylmethoxy)thiophene-2-carboxylate

C11H13BrO3S — CID 166436345

IUPACmethyl 4-bromo-3-(cyclobutylmethoxy)thiophene-2-carboxylate
SMILESCOC(=O)c1scc(Br)c1OCC1CCC1
InChIInChI=1S/C11H13BrO3S/c1-14-11(13)10-9(8(12)6-16-10)15-5-7-3-2-4-7/h6-7H,2-5H2,1H3
InChIKeyNZNHBOOJJOEOTG-UHFFFAOYSA-N
MW305.19 g/mol
LogP3.48
Rot. Bonds4

About methyl 4-bromo-3-(cyclobutylmethoxy)thiophene-2-carboxylate

methyl 4-bromo-3-(cyclobutylmethoxy)thiophene-2-carboxylate (PubChem CID 166436345) has the molecular formula C11H13BrO3S and a molecular weight of 305.19 g/mol. Its IUPAC name is methyl 4-bromo-3-(cyclobutylmethoxy)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-3-(cyclobutylmethoxy)thiophene-2-carboxylate
PubChem CID166436345
Molecular FormulaC11H13BrO3S
Molecular Weight305.19 g/mol
Exact Mass303.98
IUPAC Namemethyl 4-bromo-3-(cyclobutylmethoxy)thiophene-2-carboxylate
SMILESCOC(=O)c1scc(Br)c1OCC1CCC1
InChIInChI=1S/C11H13BrO3S/c1-14-11(13)10-9(8(12)6-16-10)15-5-7-3-2-4-7/h6-7H,2-5H2,1H3
InChIKeyNZNHBOOJJOEOTG-UHFFFAOYSA-N
XLogP3.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-(cyclobutylmethoxy)thiophene-2-carboxylate?
The IUPAC name of methyl 4-bromo-3-(cyclobutylmethoxy)thiophene-2-carboxylate (CID 166436345) is methyl 4-bromo-3-(cyclobutylmethoxy)thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-3-(cyclobutylmethoxy)thiophene-2-carboxylate?
The canonical SMILES for methyl 4-bromo-3-(cyclobutylmethoxy)thiophene-2-carboxylate is COC(=O)c1scc(Br)c1OCC1CCC1.
What is the InChIKey of methyl 4-bromo-3-(cyclobutylmethoxy)thiophene-2-carboxylate?
The InChIKey is NZNHBOOJJOEOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3S/c1-14-11(13)10-9(8(12)6-16-10)15-5-7-3-2-4-7/h6-7H,2-5H2,1H3.
What are the key properties of methyl 4-bromo-3-(cyclobutylmethoxy)thiophene-2-carboxylate?
methyl 4-bromo-3-(cyclobutylmethoxy)thiophene-2-carboxylate has a molecular weight of 305.19 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-(cyclobutylmethoxy)thiophene-2-carboxylate is sourced from PubChem (CID 166436345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).