2,7-dibromo-3,6-dimethylthieno[3,2-g][1]benzothiole-4,5-dione

C12H6Br2O2S2 — CID 66806016

IUPAC2,7-dibromo-3,6-dimethylthieno[3,2-g][1]benzothiole-4,5-dione
SMILESCc1c(Br)sc2c1C(=O)C(=O)c1c-2sc(Br)c1C
InChIInChI=1S/C12H6Br2O2S2/c1-3-5-7(15)8(16)6-4(2)12(14)18-10(6)9(5)17-11(3)13/h1-2H3
InChIKeyFWEDTTRMNRJSPS-UHFFFAOYSA-N
MW406.12 g/mol
LogP5.00
Rot. Bonds

About 2,7-dibromo-3,6-dimethylthieno[3,2-g][1]benzothiole-4,5-dione

2,7-dibromo-3,6-dimethylthieno[3,2-g][1]benzothiole-4,5-dione (PubChem CID 66806016) has the molecular formula C12H6Br2O2S2 and a molecular weight of 406.12 g/mol. Its IUPAC name is 2,7-dibromo-3,6-dimethylthieno[3,2-g][1]benzothiole-4,5-dione.

Molecular Properties

Compound Name2,7-dibromo-3,6-dimethylthieno[3,2-g][1]benzothiole-4,5-dione
PubChem CID66806016
Molecular FormulaC12H6Br2O2S2
Molecular Weight406.12 g/mol
Exact Mass403.82
IUPAC Name2,7-dibromo-3,6-dimethylthieno[3,2-g][1]benzothiole-4,5-dione
SMILESCc1c(Br)sc2c1C(=O)C(=O)c1c-2sc(Br)c1C
InChIInChI=1S/C12H6Br2O2S2/c1-3-5-7(15)8(16)6-4(2)12(14)18-10(6)9(5)17-11(3)13/h1-2H3
InChIKeyFWEDTTRMNRJSPS-UHFFFAOYSA-N
XLogP5.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.12
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-3,6-dimethylthieno[3,2-g][1]benzothiole-4,5-dione?
The IUPAC name of 2,7-dibromo-3,6-dimethylthieno[3,2-g][1]benzothiole-4,5-dione (CID 66806016) is 2,7-dibromo-3,6-dimethylthieno[3,2-g][1]benzothiole-4,5-dione.
What is the SMILES notation for 2,7-dibromo-3,6-dimethylthieno[3,2-g][1]benzothiole-4,5-dione?
The canonical SMILES for 2,7-dibromo-3,6-dimethylthieno[3,2-g][1]benzothiole-4,5-dione is Cc1c(Br)sc2c1C(=O)C(=O)c1c-2sc(Br)c1C.
What is the InChIKey of 2,7-dibromo-3,6-dimethylthieno[3,2-g][1]benzothiole-4,5-dione?
The InChIKey is FWEDTTRMNRJSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Br2O2S2/c1-3-5-7(15)8(16)6-4(2)12(14)18-10(6)9(5)17-11(3)13/h1-2H3.
What are the key properties of 2,7-dibromo-3,6-dimethylthieno[3,2-g][1]benzothiole-4,5-dione?
2,7-dibromo-3,6-dimethylthieno[3,2-g][1]benzothiole-4,5-dione has a molecular weight of 406.12 g/mol, XLogP of 5.00, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-3,6-dimethylthieno[3,2-g][1]benzothiole-4,5-dione is sourced from PubChem (CID 66806016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).