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

C12H8O4S4 — CID 102454985

IUPAC2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dioxin-2-ylidene)-1,3-benzodithiole-5,6-diol
SMILESOc1cc2c(cc1O)SC(=C1SC3=C(OCCO3)S1)S2
InChIInChI=1S/C12H8O4S4/c13-5-3-7-8(4-6(5)14)18-11(17-7)12-19-9-10(20-12)16-2-1-15-9/h3-4,13-14H,1-2H2
InChIKeyXXGHWBFXGPVONP-UHFFFAOYSA-N
MW344.46 g/mol
LogP4.08
Rot. Bonds

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

2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dioxin-2-ylidene)-1,3-benzodithiole-5,6-diol (PubChem CID 102454985) has the molecular formula C12H8O4S4 and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dioxin-2-ylidene)-1,3-benzodithiole-5,6-diol.

Molecular Properties

Compound Name2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dioxin-2-ylidene)-1,3-benzodithiole-5,6-diol
PubChem CID102454985
Molecular FormulaC12H8O4S4
Molecular Weight344.46 g/mol
Exact Mass343.93
IUPAC Name2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dioxin-2-ylidene)-1,3-benzodithiole-5,6-diol
SMILESOc1cc2c(cc1O)SC(=C1SC3=C(OCCO3)S1)S2
InChIInChI=1S/C12H8O4S4/c13-5-3-7-8(4-6(5)14)18-11(17-7)12-19-9-10(20-12)16-2-1-15-9/h3-4,13-14H,1-2H2
InChIKeyXXGHWBFXGPVONP-UHFFFAOYSA-N
XLogP4.08
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dioxin-2-ylidene)-1,3-benzodithiole-5,6-diol?
The IUPAC name of 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dioxin-2-ylidene)-1,3-benzodithiole-5,6-diol (CID 102454985) is 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dioxin-2-ylidene)-1,3-benzodithiole-5,6-diol.
What is the SMILES notation for 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dioxin-2-ylidene)-1,3-benzodithiole-5,6-diol?
The canonical SMILES for 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dioxin-2-ylidene)-1,3-benzodithiole-5,6-diol is Oc1cc2c(cc1O)SC(=C1SC3=C(OCCO3)S1)S2.
What is the InChIKey of 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dioxin-2-ylidene)-1,3-benzodithiole-5,6-diol?
The InChIKey is XXGHWBFXGPVONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O4S4/c13-5-3-7-8(4-6(5)14)18-11(17-7)12-19-9-10(20-12)16-2-1-15-9/h3-4,13-14H,1-2H2.
What are the key properties of 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dioxin-2-ylidene)-1,3-benzodithiole-5,6-diol?
2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dioxin-2-ylidene)-1,3-benzodithiole-5,6-diol has a molecular weight of 344.46 g/mol, XLogP of 4.08, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dioxin-2-ylidene)-1,3-benzodithiole-5,6-diol is sourced from PubChem (CID 102454985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).