2-methylbutan-2-yl 4,6-dibromothieno[2,3-c]thiophene-2-carboxylate

C12H12Br2O2S2 — CID 91608848

IUPAC2-methylbutan-2-yl 4,6-dibromothieno[2,3-c]thiophene-2-carboxylate
SMILESCCC(C)(C)OC(=O)c1cc2c(Br)sc(Br)c2s1
InChIInChI=1S/C12H12Br2O2S2/c1-4-12(2,3)16-11(15)7-5-6-8(17-7)10(14)18-9(6)13/h5H,4H2,1-3H3
InChIKeyUWRBTCYJTRPMJL-UHFFFAOYSA-N
MW412.17 g/mol
LogP5.83
Rot. Bonds3

About 2-methylbutan-2-yl 4,6-dibromothieno[2,3-c]thiophene-2-carboxylate

2-methylbutan-2-yl 4,6-dibromothieno[2,3-c]thiophene-2-carboxylate (PubChem CID 91608848) has the molecular formula C12H12Br2O2S2 and a molecular weight of 412.17 g/mol. Its IUPAC name is 2-methylbutan-2-yl 4,6-dibromothieno[2,3-c]thiophene-2-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl 4,6-dibromothieno[2,3-c]thiophene-2-carboxylate
PubChem CID91608848
Molecular FormulaC12H12Br2O2S2
Molecular Weight412.17 g/mol
Exact Mass409.86
IUPAC Name2-methylbutan-2-yl 4,6-dibromothieno[2,3-c]thiophene-2-carboxylate
SMILESCCC(C)(C)OC(=O)c1cc2c(Br)sc(Br)c2s1
InChIInChI=1S/C12H12Br2O2S2/c1-4-12(2,3)16-11(15)7-5-6-8(17-7)10(14)18-9(6)13/h5H,4H2,1-3H3
InChIKeyUWRBTCYJTRPMJL-UHFFFAOYSA-N
XLogP5.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.17
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 4,6-dibromothieno[2,3-c]thiophene-2-carboxylate?
The IUPAC name of 2-methylbutan-2-yl 4,6-dibromothieno[2,3-c]thiophene-2-carboxylate (CID 91608848) is 2-methylbutan-2-yl 4,6-dibromothieno[2,3-c]thiophene-2-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl 4,6-dibromothieno[2,3-c]thiophene-2-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl 4,6-dibromothieno[2,3-c]thiophene-2-carboxylate is CCC(C)(C)OC(=O)c1cc2c(Br)sc(Br)c2s1.
What is the InChIKey of 2-methylbutan-2-yl 4,6-dibromothieno[2,3-c]thiophene-2-carboxylate?
The InChIKey is UWRBTCYJTRPMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2O2S2/c1-4-12(2,3)16-11(15)7-5-6-8(17-7)10(14)18-9(6)13/h5H,4H2,1-3H3.
What are the key properties of 2-methylbutan-2-yl 4,6-dibromothieno[2,3-c]thiophene-2-carboxylate?
2-methylbutan-2-yl 4,6-dibromothieno[2,3-c]thiophene-2-carboxylate has a molecular weight of 412.17 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 4,6-dibromothieno[2,3-c]thiophene-2-carboxylate is sourced from PubChem (CID 91608848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).