2-methyl-1-thieno[3,2-b]thiophen-5-ylbutan-1-one

C11H12OS2 — CID 115787961

IUPAC2-methyl-1-thieno[3,2-b]thiophen-5-ylbutan-1-one
SMILESCCC(C)C(=O)c1cc2sccc2s1
InChIInChI=1S/C11H12OS2/c1-3-7(2)11(12)10-6-9-8(14-10)4-5-13-9/h4-7H,3H2,1-2H3
InChIKeySCBMLPCDLUNXON-UHFFFAOYSA-N
MW224.35 g/mol
LogP4.19
Rot. Bonds3

About 2-methyl-1-thieno[3,2-b]thiophen-5-ylbutan-1-one

2-methyl-1-thieno[3,2-b]thiophen-5-ylbutan-1-one (PubChem CID 115787961) has the molecular formula C11H12OS2 and a molecular weight of 224.35 g/mol. Its IUPAC name is 2-methyl-1-thieno[3,2-b]thiophen-5-ylbutan-1-one.

Molecular Properties

Compound Name2-methyl-1-thieno[3,2-b]thiophen-5-ylbutan-1-one
PubChem CID115787961
Molecular FormulaC11H12OS2
Molecular Weight224.35 g/mol
Exact Mass224.03
IUPAC Name2-methyl-1-thieno[3,2-b]thiophen-5-ylbutan-1-one
SMILESCCC(C)C(=O)c1cc2sccc2s1
InChIInChI=1S/C11H12OS2/c1-3-7(2)11(12)10-6-9-8(14-10)4-5-13-9/h4-7H,3H2,1-2H3
InChIKeySCBMLPCDLUNXON-UHFFFAOYSA-N
XLogP4.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-thieno[3,2-b]thiophen-5-ylbutan-1-one?
The IUPAC name of 2-methyl-1-thieno[3,2-b]thiophen-5-ylbutan-1-one (CID 115787961) is 2-methyl-1-thieno[3,2-b]thiophen-5-ylbutan-1-one.
What is the SMILES notation for 2-methyl-1-thieno[3,2-b]thiophen-5-ylbutan-1-one?
The canonical SMILES for 2-methyl-1-thieno[3,2-b]thiophen-5-ylbutan-1-one is CCC(C)C(=O)c1cc2sccc2s1.
What is the InChIKey of 2-methyl-1-thieno[3,2-b]thiophen-5-ylbutan-1-one?
The InChIKey is SCBMLPCDLUNXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12OS2/c1-3-7(2)11(12)10-6-9-8(14-10)4-5-13-9/h4-7H,3H2,1-2H3.
What are the key properties of 2-methyl-1-thieno[3,2-b]thiophen-5-ylbutan-1-one?
2-methyl-1-thieno[3,2-b]thiophen-5-ylbutan-1-one has a molecular weight of 224.35 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-thieno[3,2-b]thiophen-5-ylbutan-1-one is sourced from PubChem (CID 115787961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).