dimethyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate

C12H10O4S6 — CID 11069623

IUPACdimethyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(SCCS3)S2)S1
InChIInChI=1S/C12H10O4S6/c1-15-7(13)5-6(8(14)16-2)20-11(19-5)12-21-9-10(22-12)18-4-3-17-9/h3-4H2,1-2H3
InChIKeyPRYZLYGYNZXAOF-UHFFFAOYSA-N
MW410.61 g/mol
LogP4.24
Rot. Bonds2

About dimethyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate (PubChem CID 11069623) has the molecular formula C12H10O4S6 and a molecular weight of 410.61 g/mol. Its IUPAC name is dimethyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
PubChem CID11069623
Molecular FormulaC12H10O4S6
Molecular Weight410.61 g/mol
Exact Mass409.89
IUPAC Namedimethyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(SCCS3)S2)S1
InChIInChI=1S/C12H10O4S6/c1-15-7(13)5-6(8(14)16-2)20-11(19-5)12-21-9-10(22-12)18-4-3-17-9/h3-4H2,1-2H3
InChIKeyPRYZLYGYNZXAOF-UHFFFAOYSA-N
XLogP4.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.61
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate (CID 11069623) is dimethyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(SCCS3)S2)S1.
What is the InChIKey of dimethyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is PRYZLYGYNZXAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4S6/c1-15-7(13)5-6(8(14)16-2)20-11(19-5)12-21-9-10(22-12)18-4-3-17-9/h3-4H2,1-2H3.
What are the key properties of dimethyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 410.61 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 11069623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).