(4,9-dihydroxybenzo[f][1,3]benzodithiol-2-ylidene)-diethylazanium

C15H16NO2S2+ — CID 126551608

IUPAC(4,9-dihydroxybenzo[f][1,3]benzodithiol-2-ylidene)-diethylazanium
SMILESCC[N+](CC)=c1sc2c(O)c3ccccc3c(O)c2s1
InChIInChI=1S/C15H15NO2S2/c1-3-16(4-2)15-19-13-11(17)9-7-5-6-8-10(9)12(18)14(13)20-15/h5-8H,3-4H2,1-2H3,(H-,17,18)/p+1
InChIKeyGACBTAIBCTWDDF-UHFFFAOYSA-O
MW306.43 g/mol
LogP3.34
Rot. Bonds2

About (4,9-dihydroxybenzo[f][1,3]benzodithiol-2-ylidene)-diethylazanium

(4,9-dihydroxybenzo[f][1,3]benzodithiol-2-ylidene)-diethylazanium (PubChem CID 126551608) has the molecular formula C15H16NO2S2+ and a molecular weight of 306.43 g/mol. Its IUPAC name is (4,9-dihydroxybenzo[f][1,3]benzodithiol-2-ylidene)-diethylazanium.

Molecular Properties

Compound Name(4,9-dihydroxybenzo[f][1,3]benzodithiol-2-ylidene)-diethylazanium
PubChem CID126551608
Molecular FormulaC15H16NO2S2+
Molecular Weight306.43 g/mol
Exact Mass306.06
IUPAC Name(4,9-dihydroxybenzo[f][1,3]benzodithiol-2-ylidene)-diethylazanium
SMILESCC[N+](CC)=c1sc2c(O)c3ccccc3c(O)c2s1
InChIInChI=1S/C15H15NO2S2/c1-3-16(4-2)15-19-13-11(17)9-7-5-6-8-10(9)12(18)14(13)20-15/h5-8H,3-4H2,1-2H3,(H-,17,18)/p+1
InChIKeyGACBTAIBCTWDDF-UHFFFAOYSA-O
XLogP3.34
TPSA43.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,9-dihydroxybenzo[f][1,3]benzodithiol-2-ylidene)-diethylazanium?
The IUPAC name of (4,9-dihydroxybenzo[f][1,3]benzodithiol-2-ylidene)-diethylazanium (CID 126551608) is (4,9-dihydroxybenzo[f][1,3]benzodithiol-2-ylidene)-diethylazanium.
What is the SMILES notation for (4,9-dihydroxybenzo[f][1,3]benzodithiol-2-ylidene)-diethylazanium?
The canonical SMILES for (4,9-dihydroxybenzo[f][1,3]benzodithiol-2-ylidene)-diethylazanium is CC[N+](CC)=c1sc2c(O)c3ccccc3c(O)c2s1.
What is the InChIKey of (4,9-dihydroxybenzo[f][1,3]benzodithiol-2-ylidene)-diethylazanium?
The InChIKey is GACBTAIBCTWDDF-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15NO2S2/c1-3-16(4-2)15-19-13-11(17)9-7-5-6-8-10(9)12(18)14(13)20-15/h5-8H,3-4H2,1-2H3,(H-,17,18)/p+1.
What are the key properties of (4,9-dihydroxybenzo[f][1,3]benzodithiol-2-ylidene)-diethylazanium?
(4,9-dihydroxybenzo[f][1,3]benzodithiol-2-ylidene)-diethylazanium has a molecular weight of 306.43 g/mol, XLogP of 3.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,9-dihydroxybenzo[f][1,3]benzodithiol-2-ylidene)-diethylazanium is sourced from PubChem (CID 126551608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).