2-ethenylthieno[2,3-f][1]benzothiole-4,8-dione

C12H6O2S2 — CID 122220116

IUPAC2-ethenylthieno[2,3-f][1]benzothiole-4,8-dione
SMILESC=Cc1cc2c(s1)C(=O)c1ccsc1C2=O
InChIInChI=1S/C12H6O2S2/c1-2-6-5-8-10(14)11-7(3-4-15-11)9(13)12(8)16-6/h2-5H,1H2
InChIKeyHRJPOQLSTJRGTA-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.23
Rot. Bonds1

About 2-ethenylthieno[2,3-f][1]benzothiole-4,8-dione

2-ethenylthieno[2,3-f][1]benzothiole-4,8-dione (PubChem CID 122220116) has the molecular formula C12H6O2S2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-ethenylthieno[2,3-f][1]benzothiole-4,8-dione.

Molecular Properties

Compound Name2-ethenylthieno[2,3-f][1]benzothiole-4,8-dione
PubChem CID122220116
Molecular FormulaC12H6O2S2
Molecular Weight246.31 g/mol
Exact Mass245.98
IUPAC Name2-ethenylthieno[2,3-f][1]benzothiole-4,8-dione
SMILESC=Cc1cc2c(s1)C(=O)c1ccsc1C2=O
InChIInChI=1S/C12H6O2S2/c1-2-6-5-8-10(14)11-7(3-4-15-11)9(13)12(8)16-6/h2-5H,1H2
InChIKeyHRJPOQLSTJRGTA-UHFFFAOYSA-N
XLogP3.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethenylthieno[2,3-f][1]benzothiole-4,8-dione?
The IUPAC name of 2-ethenylthieno[2,3-f][1]benzothiole-4,8-dione (CID 122220116) is 2-ethenylthieno[2,3-f][1]benzothiole-4,8-dione.
What is the SMILES notation for 2-ethenylthieno[2,3-f][1]benzothiole-4,8-dione?
The canonical SMILES for 2-ethenylthieno[2,3-f][1]benzothiole-4,8-dione is C=Cc1cc2c(s1)C(=O)c1ccsc1C2=O.
What is the InChIKey of 2-ethenylthieno[2,3-f][1]benzothiole-4,8-dione?
The InChIKey is HRJPOQLSTJRGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6O2S2/c1-2-6-5-8-10(14)11-7(3-4-15-11)9(13)12(8)16-6/h2-5H,1H2.
What are the key properties of 2-ethenylthieno[2,3-f][1]benzothiole-4,8-dione?
2-ethenylthieno[2,3-f][1]benzothiole-4,8-dione has a molecular weight of 246.31 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenylthieno[2,3-f][1]benzothiole-4,8-dione is sourced from PubChem (CID 122220116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).