dimethyl thiirene-2,3-dicarboxylate

C6H6O4S — CID 71322546

IUPACdimethyl thiirene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)S1
InChIInChI=1S/C6H6O4S/c1-9-5(7)3-4(11-3)6(8)10-2/h1-2H3
InChIKeyPVXIJHKRIIKKNV-UHFFFAOYSA-N
MW174.18 g/mol
LogP0.29
Rot. Bonds2

About dimethyl thiirene-2,3-dicarboxylate

dimethyl thiirene-2,3-dicarboxylate (PubChem CID 71322546) has the molecular formula C6H6O4S and a molecular weight of 174.18 g/mol. Its IUPAC name is dimethyl thiirene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl thiirene-2,3-dicarboxylate
PubChem CID71322546
Molecular FormulaC6H6O4S
Molecular Weight174.18 g/mol
Exact Mass174.00
IUPAC Namedimethyl thiirene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)S1
InChIInChI=1S/C6H6O4S/c1-9-5(7)3-4(11-3)6(8)10-2/h1-2H3
InChIKeyPVXIJHKRIIKKNV-UHFFFAOYSA-N
XLogP0.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.18
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);nickel
CID 134868916
dimethyl 2-[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 10984168
dimethyl 2-[6-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]hexa-2,4-diynylidene]-1,3-dithiole-4,5-dicarboxylate
CID 11191448
dimethyl 2-[4-[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]cyclohexylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101355998
dimethyl 2-([1,3]dithiolo[4,5-c]furan-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 15314866
dimethyl 2-(5,6-dihydro-[1,4]diselenino[2,3-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 11733861
tetramethyl 9-methyl-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate
CID 15942016
dimethyl 2-[2-[5-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101230705
dimethyl 2-[2-[5-[1,2-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethyl]furan-2-yl]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate
CID 102045378
methyl (2E)-2-(4-methoxycarbonyl-5-phenyl-1,3-dithiol-2-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
CID 12007614
dimethyl 2-[4,5-bis(2-isocyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 159507392
dimethyl thiophene-3,4-dicarboxylate
CID 58401193

Frequently Asked Questions

What is the IUPAC name of dimethyl thiirene-2,3-dicarboxylate?
The IUPAC name of dimethyl thiirene-2,3-dicarboxylate (CID 71322546) is dimethyl thiirene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl thiirene-2,3-dicarboxylate?
The canonical SMILES for dimethyl thiirene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)S1.
What is the InChIKey of dimethyl thiirene-2,3-dicarboxylate?
The InChIKey is PVXIJHKRIIKKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4S/c1-9-5(7)3-4(11-3)6(8)10-2/h1-2H3.
What are the key properties of dimethyl thiirene-2,3-dicarboxylate?
dimethyl thiirene-2,3-dicarboxylate has a molecular weight of 174.18 g/mol, XLogP of 0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl thiirene-2,3-dicarboxylate is sourced from PubChem (CID 71322546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).