2-(5,6-dihydro-[1,3]diselenolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-benzodithiole-5,6-diol

C12H8O2S4Se2 — CID 70680202

IUPAC2-(5,6-dihydro-[1,3]diselenolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-benzodithiole-5,6-diol
SMILESOc1cc2c(cc1O)SC(=C1[Se]C3=C(SCCS3)[Se]1)S2
InChIInChI=1S/C12H8O2S4Se2/c13-5-3-7-8(4-6(5)14)18-9(17-7)12-19-10-11(20-12)16-2-1-15-10/h3-4,13-14H,1-2H2
InChIKeyGSEKICOKVWWEFX-UHFFFAOYSA-N
MW470.38 g/mol
LogP3.45
Rot. Bonds

About 2-(5,6-dihydro-[1,3]diselenolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-benzodithiole-5,6-diol

2-(5,6-dihydro-[1,3]diselenolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-benzodithiole-5,6-diol (PubChem CID 70680202) has the molecular formula C12H8O2S4Se2 and a molecular weight of 470.38 g/mol. Its IUPAC name is 2-(5,6-dihydro-[1,3]diselenolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-benzodithiole-5,6-diol.

Molecular Properties

Compound Name2-(5,6-dihydro-[1,3]diselenolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-benzodithiole-5,6-diol
PubChem CID70680202
Molecular FormulaC12H8O2S4Se2
Molecular Weight470.38 g/mol
Exact Mass471.77
IUPAC Name2-(5,6-dihydro-[1,3]diselenolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-benzodithiole-5,6-diol
SMILESOc1cc2c(cc1O)SC(=C1[Se]C3=C(SCCS3)[Se]1)S2
InChIInChI=1S/C12H8O2S4Se2/c13-5-3-7-8(4-6(5)14)18-9(17-7)12-19-10-11(20-12)16-2-1-15-10/h3-4,13-14H,1-2H2
InChIKeyGSEKICOKVWWEFX-UHFFFAOYSA-N
XLogP3.45
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.38
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dihydro-[1,3]diselenolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-benzodithiole-5,6-diol?
The IUPAC name of 2-(5,6-dihydro-[1,3]diselenolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-benzodithiole-5,6-diol (CID 70680202) is 2-(5,6-dihydro-[1,3]diselenolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-benzodithiole-5,6-diol.
What is the SMILES notation for 2-(5,6-dihydro-[1,3]diselenolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-benzodithiole-5,6-diol?
The canonical SMILES for 2-(5,6-dihydro-[1,3]diselenolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-benzodithiole-5,6-diol is Oc1cc2c(cc1O)SC(=C1[Se]C3=C(SCCS3)[Se]1)S2.
What is the InChIKey of 2-(5,6-dihydro-[1,3]diselenolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-benzodithiole-5,6-diol?
The InChIKey is GSEKICOKVWWEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O2S4Se2/c13-5-3-7-8(4-6(5)14)18-9(17-7)12-19-10-11(20-12)16-2-1-15-10/h3-4,13-14H,1-2H2.
What are the key properties of 2-(5,6-dihydro-[1,3]diselenolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-benzodithiole-5,6-diol?
2-(5,6-dihydro-[1,3]diselenolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-benzodithiole-5,6-diol has a molecular weight of 470.38 g/mol, XLogP of 3.45, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dihydro-[1,3]diselenolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-benzodithiole-5,6-diol is sourced from PubChem (CID 70680202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).