1-(2-acetyl-3a,4,6,6a-tetrahydrothieno[3,4-b]thiophen-3-yl)ethanone

C10H12O2S2 — CID 130177497

IUPAC1-(2-acetyl-3a,4,6,6a-tetrahydrothieno[3,4-b]thiophen-3-yl)ethanone
SMILESCC(=O)C1=C(C(C)=O)C2CSCC2S1
InChIInChI=1S/C10H12O2S2/c1-5(11)9-7-3-13-4-8(7)14-10(9)6(2)12/h7-8H,3-4H2,1-2H3
InChIKeyPBQXIFDLCRSCGX-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.90
Rot. Bonds2

About 1-(2-acetyl-3a,4,6,6a-tetrahydrothieno[3,4-b]thiophen-3-yl)ethanone

1-(2-acetyl-3a,4,6,6a-tetrahydrothieno[3,4-b]thiophen-3-yl)ethanone (PubChem CID 130177497) has the molecular formula C10H12O2S2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 1-(2-acetyl-3a,4,6,6a-tetrahydrothieno[3,4-b]thiophen-3-yl)ethanone.

Molecular Properties

Compound Name1-(2-acetyl-3a,4,6,6a-tetrahydrothieno[3,4-b]thiophen-3-yl)ethanone
PubChem CID130177497
Molecular FormulaC10H12O2S2
Molecular Weight228.34 g/mol
Exact Mass228.03
IUPAC Name1-(2-acetyl-3a,4,6,6a-tetrahydrothieno[3,4-b]thiophen-3-yl)ethanone
SMILESCC(=O)C1=C(C(C)=O)C2CSCC2S1
InChIInChI=1S/C10H12O2S2/c1-5(11)9-7-3-13-4-8(7)14-10(9)6(2)12/h7-8H,3-4H2,1-2H3
InChIKeyPBQXIFDLCRSCGX-UHFFFAOYSA-N
XLogP1.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(2-acetyl-3a,4,6,6a-tetrahydrothieno[3,4-b]thiophen-3-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetyl-3a,4,6,6a-tetrahydrothieno[3,4-b]thiophen-3-yl)ethanone?
The IUPAC name of 1-(2-acetyl-3a,4,6,6a-tetrahydrothieno[3,4-b]thiophen-3-yl)ethanone (CID 130177497) is 1-(2-acetyl-3a,4,6,6a-tetrahydrothieno[3,4-b]thiophen-3-yl)ethanone.
What is the SMILES notation for 1-(2-acetyl-3a,4,6,6a-tetrahydrothieno[3,4-b]thiophen-3-yl)ethanone?
The canonical SMILES for 1-(2-acetyl-3a,4,6,6a-tetrahydrothieno[3,4-b]thiophen-3-yl)ethanone is CC(=O)C1=C(C(C)=O)C2CSCC2S1.
What is the InChIKey of 1-(2-acetyl-3a,4,6,6a-tetrahydrothieno[3,4-b]thiophen-3-yl)ethanone?
The InChIKey is PBQXIFDLCRSCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S2/c1-5(11)9-7-3-13-4-8(7)14-10(9)6(2)12/h7-8H,3-4H2,1-2H3.
What are the key properties of 1-(2-acetyl-3a,4,6,6a-tetrahydrothieno[3,4-b]thiophen-3-yl)ethanone?
1-(2-acetyl-3a,4,6,6a-tetrahydrothieno[3,4-b]thiophen-3-yl)ethanone has a molecular weight of 228.34 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetyl-3a,4,6,6a-tetrahydrothieno[3,4-b]thiophen-3-yl)ethanone is sourced from PubChem (CID 130177497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).