2-methylprop-2-enyl 3-bromothiophene-2-carboxylate

C9H9BrO2S — CID 78902351

IUPAC2-methylprop-2-enyl 3-bromothiophene-2-carboxylate
SMILESC=C(C)COC(=O)c1sccc1Br
InChIInChI=1S/C9H9BrO2S/c1-6(2)5-12-9(11)8-7(10)3-4-13-8/h3-4H,1,5H2,2H3
InChIKeyWIPKSPUZCGEDRW-UHFFFAOYSA-N
MW261.14 g/mol
LogP3.24
Rot. Bonds3

About 2-methylprop-2-enyl 3-bromothiophene-2-carboxylate

2-methylprop-2-enyl 3-bromothiophene-2-carboxylate (PubChem CID 78902351) has the molecular formula C9H9BrO2S and a molecular weight of 261.14 g/mol. Its IUPAC name is 2-methylprop-2-enyl 3-bromothiophene-2-carboxylate.

Molecular Properties

Compound Name2-methylprop-2-enyl 3-bromothiophene-2-carboxylate
PubChem CID78902351
Molecular FormulaC9H9BrO2S
Molecular Weight261.14 g/mol
Exact Mass259.95
IUPAC Name2-methylprop-2-enyl 3-bromothiophene-2-carboxylate
SMILESC=C(C)COC(=O)c1sccc1Br
InChIInChI=1S/C9H9BrO2S/c1-6(2)5-12-9(11)8-7(10)3-4-13-8/h3-4H,1,5H2,2H3
InChIKeyWIPKSPUZCGEDRW-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.14
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl thenoate
CID 79340
Ethyl 2-thenoate
CID 76052
Methyl 3-bromothiophene-2-carboxylate
CID 2740074
Methyl 4,5-dibromothiophene-2-carboxylate
CID 2727707
Methyl 3-methylthiophene-2-carboxylate
CID 580757
Methyl 5-bromothiophene-2-carboxylate
CID 605713
Ethyl 5-bromothiophene-2-carboxylate
CID 605723
Methyl 4-methylthiophene-2-carboxylate
CID 2777593
Butyl 2-thenoate
CID 91997
Methyl 2-(bromomethyl)thiophene-3-carboxylate
CID 10657377
Methyl 4-bromo-5-methylthiophene-2-carboxylate
CID 18536848
Methyl 3-(bromomethyl)thiophene-2-carboxylate
CID 10537693

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enyl 3-bromothiophene-2-carboxylate?
The IUPAC name of 2-methylprop-2-enyl 3-bromothiophene-2-carboxylate (CID 78902351) is 2-methylprop-2-enyl 3-bromothiophene-2-carboxylate.
What is the SMILES notation for 2-methylprop-2-enyl 3-bromothiophene-2-carboxylate?
The canonical SMILES for 2-methylprop-2-enyl 3-bromothiophene-2-carboxylate is C=C(C)COC(=O)c1sccc1Br.
What is the InChIKey of 2-methylprop-2-enyl 3-bromothiophene-2-carboxylate?
The InChIKey is WIPKSPUZCGEDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2S/c1-6(2)5-12-9(11)8-7(10)3-4-13-8/h3-4H,1,5H2,2H3.
What are the key properties of 2-methylprop-2-enyl 3-bromothiophene-2-carboxylate?
2-methylprop-2-enyl 3-bromothiophene-2-carboxylate has a molecular weight of 261.14 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enyl 3-bromothiophene-2-carboxylate is sourced from PubChem (CID 78902351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).