5,6-dibromo-3-(trifluoromethyl)thieno[3,2-b]thiophene-2-carboxylic acid

C8HBr2F3O2S2 — CID 70683937

IUPAC5,6-dibromo-3-(trifluoromethyl)thieno[3,2-b]thiophene-2-carboxylic acid
SMILESO=C(O)c1sc2c(Br)c(Br)sc2c1C(F)(F)F
InChIInChI=1S/C8HBr2F3O2S2/c9-2-5-3(17-6(2)10)1(8(11,12)13)4(16-5)7(14)15/h(H,14,15)
InChIKeyYOUZNJOVMICQRC-UHFFFAOYSA-N
MW410.03 g/mol
LogP5.20
Rot. Bonds1

About 5,6-dibromo-3-(trifluoromethyl)thieno[3,2-b]thiophene-2-carboxylic acid

5,6-dibromo-3-(trifluoromethyl)thieno[3,2-b]thiophene-2-carboxylic acid (PubChem CID 70683937) has the molecular formula C8HBr2F3O2S2 and a molecular weight of 410.03 g/mol. Its IUPAC name is 5,6-dibromo-3-(trifluoromethyl)thieno[3,2-b]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5,6-dibromo-3-(trifluoromethyl)thieno[3,2-b]thiophene-2-carboxylic acid
PubChem CID70683937
Molecular FormulaC8HBr2F3O2S2
Molecular Weight410.03 g/mol
Exact Mass407.77
IUPAC Name5,6-dibromo-3-(trifluoromethyl)thieno[3,2-b]thiophene-2-carboxylic acid
SMILESO=C(O)c1sc2c(Br)c(Br)sc2c1C(F)(F)F
InChIInChI=1S/C8HBr2F3O2S2/c9-2-5-3(17-6(2)10)1(8(11,12)13)4(16-5)7(14)15/h(H,14,15)
InChIKeyYOUZNJOVMICQRC-UHFFFAOYSA-N
XLogP5.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.03
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6-dibromo-3-(trifluoromethyl)thieno[3,2-b]thiophene-2-carboxylic acid?
The IUPAC name of 5,6-dibromo-3-(trifluoromethyl)thieno[3,2-b]thiophene-2-carboxylic acid (CID 70683937) is 5,6-dibromo-3-(trifluoromethyl)thieno[3,2-b]thiophene-2-carboxylic acid.
What is the SMILES notation for 5,6-dibromo-3-(trifluoromethyl)thieno[3,2-b]thiophene-2-carboxylic acid?
The canonical SMILES for 5,6-dibromo-3-(trifluoromethyl)thieno[3,2-b]thiophene-2-carboxylic acid is O=C(O)c1sc2c(Br)c(Br)sc2c1C(F)(F)F.
What is the InChIKey of 5,6-dibromo-3-(trifluoromethyl)thieno[3,2-b]thiophene-2-carboxylic acid?
The InChIKey is YOUZNJOVMICQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HBr2F3O2S2/c9-2-5-3(17-6(2)10)1(8(11,12)13)4(16-5)7(14)15/h(H,14,15).
What are the key properties of 5,6-dibromo-3-(trifluoromethyl)thieno[3,2-b]thiophene-2-carboxylic acid?
5,6-dibromo-3-(trifluoromethyl)thieno[3,2-b]thiophene-2-carboxylic acid has a molecular weight of 410.03 g/mol, XLogP of 5.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibromo-3-(trifluoromethyl)thieno[3,2-b]thiophene-2-carboxylic acid is sourced from PubChem (CID 70683937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).