butanoyl 3-bromothiophene-2-carboxylate

C9H9BrO3S — CID 174696523

IUPACbutanoyl 3-bromothiophene-2-carboxylate
SMILESCCCC(=O)OC(=O)c1sccc1Br
InChIInChI=1S/C9H9BrO3S/c1-2-3-7(11)13-9(12)8-6(10)4-5-14-8/h4-5H,2-3H2,1H3
InChIKeyUSSGGXGPTCSOKP-UHFFFAOYSA-N
MW277.14 g/mol
LogP2.99
Rot. Bonds3

About butanoyl 3-bromothiophene-2-carboxylate

butanoyl 3-bromothiophene-2-carboxylate (PubChem CID 174696523) has the molecular formula C9H9BrO3S and a molecular weight of 277.14 g/mol. Its IUPAC name is butanoyl 3-bromothiophene-2-carboxylate.

Molecular Properties

Compound Namebutanoyl 3-bromothiophene-2-carboxylate
PubChem CID174696523
Molecular FormulaC9H9BrO3S
Molecular Weight277.14 g/mol
Exact Mass275.95
IUPAC Namebutanoyl 3-bromothiophene-2-carboxylate
SMILESCCCC(=O)OC(=O)c1sccc1Br
InChIInChI=1S/C9H9BrO3S/c1-2-3-7(11)13-9(12)8-6(10)4-5-14-8/h4-5H,2-3H2,1H3
InChIKeyUSSGGXGPTCSOKP-UHFFFAOYSA-N
XLogP2.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.14
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butanoyl 3-bromothiophene-2-carboxylate?
The IUPAC name of butanoyl 3-bromothiophene-2-carboxylate (CID 174696523) is butanoyl 3-bromothiophene-2-carboxylate.
What is the SMILES notation for butanoyl 3-bromothiophene-2-carboxylate?
The canonical SMILES for butanoyl 3-bromothiophene-2-carboxylate is CCCC(=O)OC(=O)c1sccc1Br.
What is the InChIKey of butanoyl 3-bromothiophene-2-carboxylate?
The InChIKey is USSGGXGPTCSOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3S/c1-2-3-7(11)13-9(12)8-6(10)4-5-14-8/h4-5H,2-3H2,1H3.
What are the key properties of butanoyl 3-bromothiophene-2-carboxylate?
butanoyl 3-bromothiophene-2-carboxylate has a molecular weight of 277.14 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanoyl 3-bromothiophene-2-carboxylate is sourced from PubChem (CID 174696523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).