dimethyl 2-sulfanylidene-[1,3]dithiolo[4,5-b][1,4]dithiine-5,6-dicarboxylate

C9H6O4S5 — CID 14941678

IUPACdimethyl 2-sulfanylidene-[1,3]dithiolo[4,5-b][1,4]dithiine-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)Sc2sc(=S)sc2S1
InChIInChI=1S/C9H6O4S5/c1-12-5(10)3-4(6(11)13-2)16-8-7(15-3)17-9(14)18-8/h1-2H3
InChIKeyAJFCJODELNDPJS-UHFFFAOYSA-N
MW338.48 g/mol
LogP3.29
Rot. Bonds2

About dimethyl 2-sulfanylidene-[1,3]dithiolo[4,5-b][1,4]dithiine-5,6-dicarboxylate

dimethyl 2-sulfanylidene-[1,3]dithiolo[4,5-b][1,4]dithiine-5,6-dicarboxylate (PubChem CID 14941678) has the molecular formula C9H6O4S5 and a molecular weight of 338.48 g/mol. Its IUPAC name is dimethyl 2-sulfanylidene-[1,3]dithiolo[4,5-b][1,4]dithiine-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-sulfanylidene-[1,3]dithiolo[4,5-b][1,4]dithiine-5,6-dicarboxylate
PubChem CID14941678
Molecular FormulaC9H6O4S5
Molecular Weight338.48 g/mol
Exact Mass337.89
IUPAC Namedimethyl 2-sulfanylidene-[1,3]dithiolo[4,5-b][1,4]dithiine-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)Sc2sc(=S)sc2S1
InChIInChI=1S/C9H6O4S5/c1-12-5(10)3-4(6(11)13-2)16-8-7(15-3)17-9(14)18-8/h1-2H3
InChIKeyAJFCJODELNDPJS-UHFFFAOYSA-N
XLogP3.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-sulfanylidene-[1,3]dithiolo[4,5-b][1,4]dithiine-5,6-dicarboxylate?
The IUPAC name of dimethyl 2-sulfanylidene-[1,3]dithiolo[4,5-b][1,4]dithiine-5,6-dicarboxylate (CID 14941678) is dimethyl 2-sulfanylidene-[1,3]dithiolo[4,5-b][1,4]dithiine-5,6-dicarboxylate.
What is the SMILES notation for dimethyl 2-sulfanylidene-[1,3]dithiolo[4,5-b][1,4]dithiine-5,6-dicarboxylate?
The canonical SMILES for dimethyl 2-sulfanylidene-[1,3]dithiolo[4,5-b][1,4]dithiine-5,6-dicarboxylate is COC(=O)C1=C(C(=O)OC)Sc2sc(=S)sc2S1.
What is the InChIKey of dimethyl 2-sulfanylidene-[1,3]dithiolo[4,5-b][1,4]dithiine-5,6-dicarboxylate?
The InChIKey is AJFCJODELNDPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O4S5/c1-12-5(10)3-4(6(11)13-2)16-8-7(15-3)17-9(14)18-8/h1-2H3.
What are the key properties of dimethyl 2-sulfanylidene-[1,3]dithiolo[4,5-b][1,4]dithiine-5,6-dicarboxylate?
dimethyl 2-sulfanylidene-[1,3]dithiolo[4,5-b][1,4]dithiine-5,6-dicarboxylate has a molecular weight of 338.48 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-sulfanylidene-[1,3]dithiolo[4,5-b][1,4]dithiine-5,6-dicarboxylate is sourced from PubChem (CID 14941678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).