methyl 3-bromo-5-cyclohexa-1,5-dien-1-ylthiophene-2-carboxylate

C12H11BrO2S — CID 67208609

IUPACmethyl 3-bromo-5-cyclohexa-1,5-dien-1-ylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(C2=CCCC=C2)cc1Br
InChIInChI=1S/C12H11BrO2S/c1-15-12(14)11-9(13)7-10(16-11)8-5-3-2-4-6-8/h3,5-7H,2,4H2,1H3
InChIKeyBPSGFAZHOGKFGB-UHFFFAOYSA-N
MW299.19 g/mol
LogP4.03
Rot. Bonds2

About methyl 3-bromo-5-cyclohexa-1,5-dien-1-ylthiophene-2-carboxylate

methyl 3-bromo-5-cyclohexa-1,5-dien-1-ylthiophene-2-carboxylate (PubChem CID 67208609) has the molecular formula C12H11BrO2S and a molecular weight of 299.19 g/mol. Its IUPAC name is methyl 3-bromo-5-cyclohexa-1,5-dien-1-ylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-5-cyclohexa-1,5-dien-1-ylthiophene-2-carboxylate
PubChem CID67208609
Molecular FormulaC12H11BrO2S
Molecular Weight299.19 g/mol
Exact Mass297.97
IUPAC Namemethyl 3-bromo-5-cyclohexa-1,5-dien-1-ylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(C2=CCCC=C2)cc1Br
InChIInChI=1S/C12H11BrO2S/c1-15-12(14)11-9(13)7-10(16-11)8-5-3-2-4-6-8/h3,5-7H,2,4H2,1H3
InChIKeyBPSGFAZHOGKFGB-UHFFFAOYSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-cyclohexa-1,5-dien-1-ylthiophene-2-carboxylate?
The IUPAC name of methyl 3-bromo-5-cyclohexa-1,5-dien-1-ylthiophene-2-carboxylate (CID 67208609) is methyl 3-bromo-5-cyclohexa-1,5-dien-1-ylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-bromo-5-cyclohexa-1,5-dien-1-ylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-bromo-5-cyclohexa-1,5-dien-1-ylthiophene-2-carboxylate is COC(=O)c1sc(C2=CCCC=C2)cc1Br.
What is the InChIKey of methyl 3-bromo-5-cyclohexa-1,5-dien-1-ylthiophene-2-carboxylate?
The InChIKey is BPSGFAZHOGKFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO2S/c1-15-12(14)11-9(13)7-10(16-11)8-5-3-2-4-6-8/h3,5-7H,2,4H2,1H3.
What are the key properties of methyl 3-bromo-5-cyclohexa-1,5-dien-1-ylthiophene-2-carboxylate?
methyl 3-bromo-5-cyclohexa-1,5-dien-1-ylthiophene-2-carboxylate has a molecular weight of 299.19 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-cyclohexa-1,5-dien-1-ylthiophene-2-carboxylate is sourced from PubChem (CID 67208609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).