methyl 4-(2-bromoacetyl)-5-methylsulfanylthiophene-2-carboxylate

C9H9BrO3S2 — CID 18536769

IUPACmethyl 4-(2-bromoacetyl)-5-methylsulfanylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)CBr)c(SC)s1
InChIInChI=1S/C9H9BrO3S2/c1-13-8(12)7-3-5(6(11)4-10)9(14-2)15-7/h3H,4H2,1-2H3
InChIKeyZYODBFHEVGXTDV-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.83
Rot. Bonds4

About methyl 4-(2-bromoacetyl)-5-methylsulfanylthiophene-2-carboxylate

methyl 4-(2-bromoacetyl)-5-methylsulfanylthiophene-2-carboxylate (PubChem CID 18536769) has the molecular formula C9H9BrO3S2 and a molecular weight of 309.21 g/mol. Its IUPAC name is methyl 4-(2-bromoacetyl)-5-methylsulfanylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-bromoacetyl)-5-methylsulfanylthiophene-2-carboxylate
PubChem CID18536769
Molecular FormulaC9H9BrO3S2
Molecular Weight309.21 g/mol
Exact Mass307.92
IUPAC Namemethyl 4-(2-bromoacetyl)-5-methylsulfanylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)CBr)c(SC)s1
InChIInChI=1S/C9H9BrO3S2/c1-13-8(12)7-3-5(6(11)4-10)9(14-2)15-7/h3H,4H2,1-2H3
InChIKeyZYODBFHEVGXTDV-UHFFFAOYSA-N
XLogP2.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-bromoacetyl)-5-methylsulfanylthiophene-2-carboxylate?
The IUPAC name of methyl 4-(2-bromoacetyl)-5-methylsulfanylthiophene-2-carboxylate (CID 18536769) is methyl 4-(2-bromoacetyl)-5-methylsulfanylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-(2-bromoacetyl)-5-methylsulfanylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-(2-bromoacetyl)-5-methylsulfanylthiophene-2-carboxylate is COC(=O)c1cc(C(=O)CBr)c(SC)s1.
What is the InChIKey of methyl 4-(2-bromoacetyl)-5-methylsulfanylthiophene-2-carboxylate?
The InChIKey is ZYODBFHEVGXTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3S2/c1-13-8(12)7-3-5(6(11)4-10)9(14-2)15-7/h3H,4H2,1-2H3.
What are the key properties of methyl 4-(2-bromoacetyl)-5-methylsulfanylthiophene-2-carboxylate?
methyl 4-(2-bromoacetyl)-5-methylsulfanylthiophene-2-carboxylate has a molecular weight of 309.21 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-bromoacetyl)-5-methylsulfanylthiophene-2-carboxylate is sourced from PubChem (CID 18536769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).