methyl 5-oxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxylate

C8H8O3S2 — CID 3238334

IUPACmethyl 5-oxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)CS(=O)C2
InChIInChI=1S/C8H8O3S2/c1-11-8(9)6-2-5-3-13(10)4-7(5)12-6/h2H,3-4H2,1H3
InChIKeyBZGCGGBMHNVJPN-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.30
Rot. Bonds1

About methyl 5-oxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxylate

methyl 5-oxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxylate (PubChem CID 3238334) has the molecular formula C8H8O3S2 and a molecular weight of 216.28 g/mol. Its IUPAC name is methyl 5-oxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxylate
PubChem CID3238334
Molecular FormulaC8H8O3S2
Molecular Weight216.28 g/mol
Exact Mass215.99
IUPAC Namemethyl 5-oxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)CS(=O)C2
InChIInChI=1S/C8H8O3S2/c1-11-8(9)6-2-5-3-13(10)4-7(5)12-6/h2H,3-4H2,1H3
InChIKeyBZGCGGBMHNVJPN-UHFFFAOYSA-N
XLogP1.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxylate?
The IUPAC name of methyl 5-oxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxylate (CID 3238334) is methyl 5-oxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-oxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-oxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxylate is COC(=O)c1cc2c(s1)CS(=O)C2.
What is the InChIKey of methyl 5-oxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxylate?
The InChIKey is BZGCGGBMHNVJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3S2/c1-11-8(9)6-2-5-3-13(10)4-7(5)12-6/h2H,3-4H2,1H3.
What are the key properties of methyl 5-oxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxylate?
methyl 5-oxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxylate has a molecular weight of 216.28 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxylate is sourced from PubChem (CID 3238334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).