3-bromo-4-methylthiophene;ethyl formate

C8H11BrO2S — CID 175259272

IUPAC3-bromo-4-methylthiophene;ethyl formate
SMILESCCOC=O.Cc1cscc1Br
InChIInChI=1S/C5H5BrS.C3H6O2/c1-4-2-7-3-5(4)6;1-2-5-3-4/h2-3H,1H3;3H,2H2,1H3
InChIKeyWDLLNVJKGSYXDU-UHFFFAOYSA-N
MW251.14 g/mol
LogP3.00
Rot. Bonds2

About 3-bromo-4-methylthiophene;ethyl formate

3-bromo-4-methylthiophene;ethyl formate (PubChem CID 175259272) has the molecular formula C8H11BrO2S and a molecular weight of 251.14 g/mol. Its IUPAC name is 3-bromo-4-methylthiophene;ethyl formate.

Molecular Properties

Compound Name3-bromo-4-methylthiophene;ethyl formate
PubChem CID175259272
Molecular FormulaC8H11BrO2S
Molecular Weight251.14 g/mol
Exact Mass249.97
IUPAC Name3-bromo-4-methylthiophene;ethyl formate
SMILESCCOC=O.Cc1cscc1Br
InChIInChI=1S/C5H5BrS.C3H6O2/c1-4-2-7-3-5(4)6;1-2-5-3-4/h2-3H,1H3;3H,2H2,1H3
InChIKeyWDLLNVJKGSYXDU-UHFFFAOYSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.14
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methylthiophene;ethyl formate?
The IUPAC name of 3-bromo-4-methylthiophene;ethyl formate (CID 175259272) is 3-bromo-4-methylthiophene;ethyl formate.
What is the SMILES notation for 3-bromo-4-methylthiophene;ethyl formate?
The canonical SMILES for 3-bromo-4-methylthiophene;ethyl formate is CCOC=O.Cc1cscc1Br.
What is the InChIKey of 3-bromo-4-methylthiophene;ethyl formate?
The InChIKey is WDLLNVJKGSYXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrS.C3H6O2/c1-4-2-7-3-5(4)6;1-2-5-3-4/h2-3H,1H3;3H,2H2,1H3.
What are the key properties of 3-bromo-4-methylthiophene;ethyl formate?
3-bromo-4-methylthiophene;ethyl formate has a molecular weight of 251.14 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methylthiophene;ethyl formate is sourced from PubChem (CID 175259272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).