ethane;methyl 3-bromothiophene-2-carboxylate

C8H11BrO2S — CID 143324658

IUPACethane;methyl 3-bromothiophene-2-carboxylate
SMILESCC.COC(=O)c1sccc1Br
InChIInChI=1S/C6H5BrO2S.C2H6/c1-9-6(8)5-4(7)2-3-10-5;1-2/h2-3H,1H3;1-2H3
InChIKeyXZYVYFXBZXRCBQ-UHFFFAOYSA-N
MW251.14 g/mol
LogP3.32
Rot. Bonds1

About ethane;methyl 3-bromothiophene-2-carboxylate

ethane;methyl 3-bromothiophene-2-carboxylate (PubChem CID 143324658) has the molecular formula C8H11BrO2S and a molecular weight of 251.14 g/mol. Its IUPAC name is ethane;methyl 3-bromothiophene-2-carboxylate.

Molecular Properties

Compound Nameethane;methyl 3-bromothiophene-2-carboxylate
PubChem CID143324658
Molecular FormulaC8H11BrO2S
Molecular Weight251.14 g/mol
Exact Mass249.97
IUPAC Nameethane;methyl 3-bromothiophene-2-carboxylate
SMILESCC.COC(=O)c1sccc1Br
InChIInChI=1S/C6H5BrO2S.C2H6/c1-9-6(8)5-4(7)2-3-10-5;1-2/h2-3H,1H3;1-2H3
InChIKeyXZYVYFXBZXRCBQ-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.14
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-bromothiophene-2-carboxylate?
The IUPAC name of ethane;methyl 3-bromothiophene-2-carboxylate (CID 143324658) is ethane;methyl 3-bromothiophene-2-carboxylate.
What is the SMILES notation for ethane;methyl 3-bromothiophene-2-carboxylate?
The canonical SMILES for ethane;methyl 3-bromothiophene-2-carboxylate is CC.COC(=O)c1sccc1Br.
What is the InChIKey of ethane;methyl 3-bromothiophene-2-carboxylate?
The InChIKey is XZYVYFXBZXRCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrO2S.C2H6/c1-9-6(8)5-4(7)2-3-10-5;1-2/h2-3H,1H3;1-2H3.
What are the key properties of ethane;methyl 3-bromothiophene-2-carboxylate?
ethane;methyl 3-bromothiophene-2-carboxylate has a molecular weight of 251.14 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-bromothiophene-2-carboxylate is sourced from PubChem (CID 143324658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).