ethyl 3-(5-bromo-2-formylthiophen-3-yl)-2,2-dimethylpropanoate

C12H15BrO3S — CID 143918560

IUPACethyl 3-(5-bromo-2-formylthiophen-3-yl)-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)Cc1cc(Br)sc1C=O
InChIInChI=1S/C12H15BrO3S/c1-4-16-11(15)12(2,3)6-8-5-10(13)17-9(8)7-14/h5,7H,4,6H2,1-3H3
InChIKeyMKQXQZJMCJOHRF-UHFFFAOYSA-N
MW319.22 g/mol
LogP3.45
Rot. Bonds5

About ethyl 3-(5-bromo-2-formylthiophen-3-yl)-2,2-dimethylpropanoate

ethyl 3-(5-bromo-2-formylthiophen-3-yl)-2,2-dimethylpropanoate (PubChem CID 143918560) has the molecular formula C12H15BrO3S and a molecular weight of 319.22 g/mol. Its IUPAC name is ethyl 3-(5-bromo-2-formylthiophen-3-yl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameethyl 3-(5-bromo-2-formylthiophen-3-yl)-2,2-dimethylpropanoate
PubChem CID143918560
Molecular FormulaC12H15BrO3S
Molecular Weight319.22 g/mol
Exact Mass317.99
IUPAC Nameethyl 3-(5-bromo-2-formylthiophen-3-yl)-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)Cc1cc(Br)sc1C=O
InChIInChI=1S/C12H15BrO3S/c1-4-16-11(15)12(2,3)6-8-5-10(13)17-9(8)7-14/h5,7H,4,6H2,1-3H3
InChIKeyMKQXQZJMCJOHRF-UHFFFAOYSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-bromo-3-formylthiophene-2-carboxylate
CID 167407697
2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonic acid
CID 56639315
ethyl 4,5-diformylthiophene-2-carboxylate
CID 122375809
2-[4-(3-ethoxy-2,2-dimethyl-3-oxopropyl)phenyl]acetic acid
CID 45116515
ethyl 4-amino-4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethylbutanoate
CID 79991140
ethyl 3-(2,2-difluoropropyl)-5-formylthiophene-2-carboxylate
CID 165449581
ethyl 3-(3-ethylphenyl)-2,2-dimethylpropanoate
CID 129262497
ethyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate
CID 19957550
ethyl 2,2-dimethyl-3-thiophen-3-ylpropanoate
CID 176838352
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl 3-(5-bromo-3-ethylthiophen-2-yl)-3-oxopropanoate
CID 70943327
ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate
CID 4114055

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-bromo-2-formylthiophen-3-yl)-2,2-dimethylpropanoate?
The IUPAC name of ethyl 3-(5-bromo-2-formylthiophen-3-yl)-2,2-dimethylpropanoate (CID 143918560) is ethyl 3-(5-bromo-2-formylthiophen-3-yl)-2,2-dimethylpropanoate.
What is the SMILES notation for ethyl 3-(5-bromo-2-formylthiophen-3-yl)-2,2-dimethylpropanoate?
The canonical SMILES for ethyl 3-(5-bromo-2-formylthiophen-3-yl)-2,2-dimethylpropanoate is CCOC(=O)C(C)(C)Cc1cc(Br)sc1C=O.
What is the InChIKey of ethyl 3-(5-bromo-2-formylthiophen-3-yl)-2,2-dimethylpropanoate?
The InChIKey is MKQXQZJMCJOHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3S/c1-4-16-11(15)12(2,3)6-8-5-10(13)17-9(8)7-14/h5,7H,4,6H2,1-3H3.
What are the key properties of ethyl 3-(5-bromo-2-formylthiophen-3-yl)-2,2-dimethylpropanoate?
ethyl 3-(5-bromo-2-formylthiophen-3-yl)-2,2-dimethylpropanoate has a molecular weight of 319.22 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-bromo-2-formylthiophen-3-yl)-2,2-dimethylpropanoate is sourced from PubChem (CID 143918560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).