dimethyl 2-[4-(hydroxymethyl)-5-methoxycarbonyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate

C13H12O7S4 — CID 15397176

IUPACdimethyl 2-[4-(hydroxymethyl)-5-methoxycarbonyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(CO)SC(=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1
InChIInChI=1S/C13H12O7S4/c1-18-9(15)6-5(4-14)21-12(22-6)13-23-7(10(16)19-2)8(24-13)11(17)20-3/h14H,4H2,1-3H3
InChIKeyBSFRPUPEHSJNEY-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.01
Rot. Bonds4

About dimethyl 2-[4-(hydroxymethyl)-5-methoxycarbonyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[4-(hydroxymethyl)-5-methoxycarbonyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 15397176) has the molecular formula C13H12O7S4 and a molecular weight of 408.50 g/mol. Its IUPAC name is dimethyl 2-[4-(hydroxymethyl)-5-methoxycarbonyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[4-(hydroxymethyl)-5-methoxycarbonyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID15397176
Molecular FormulaC13H12O7S4
Molecular Weight408.50 g/mol
Exact Mass407.95
IUPAC Namedimethyl 2-[4-(hydroxymethyl)-5-methoxycarbonyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(CO)SC(=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1
InChIInChI=1S/C13H12O7S4/c1-18-9(15)6-5(4-14)21-12(22-6)13-23-7(10(16)19-2)8(24-13)11(17)20-3/h14H,4H2,1-3H3
InChIKeyBSFRPUPEHSJNEY-UHFFFAOYSA-N
XLogP2.01
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

4,5-dimethyl 2-[bis(methoxycarbonyl)-2H-1,3-dithiol-2-ylidene]-2H-1,3-dithiole-4,5-dicarboxylate
CID 10741581
Dimethyl 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 11015141
Diethyl 2-oxo-1,3-dithiole-4,5-dicarboxylate
CID 23462645
Dimethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 58225660
Dimethyl 2-[4,5-bis(methylperoxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 59950321
Methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylate
CID 89503638
Bis(carbon dioxide);dimethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 157960387
Dimethyl 2-sulfanylidene-1,3-dithiole-4,5-dicarboxylate;1,1-dimethyl-2-sulfanylidene-1,3-dithiole-4,5-dicarboxylic acid
CID 162117953
Methyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate
CID 10714946
Ethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylate
CID 15212270
Dimethyl 2-[4,5-bis(hydroxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 15397177
Methyl 2-[4,5-bis(hydroxymethyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate
CID 15397178

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[4-(hydroxymethyl)-5-methoxycarbonyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[4-(hydroxymethyl)-5-methoxycarbonyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 15397176) is dimethyl 2-[4-(hydroxymethyl)-5-methoxycarbonyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[4-(hydroxymethyl)-5-methoxycarbonyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[4-(hydroxymethyl)-5-methoxycarbonyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(CO)SC(=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1.
What is the InChIKey of dimethyl 2-[4-(hydroxymethyl)-5-methoxycarbonyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is BSFRPUPEHSJNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O7S4/c1-18-9(15)6-5(4-14)21-12(22-6)13-23-7(10(16)19-2)8(24-13)11(17)20-3/h14H,4H2,1-3H3.
What are the key properties of dimethyl 2-[4-(hydroxymethyl)-5-methoxycarbonyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[4-(hydroxymethyl)-5-methoxycarbonyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 408.50 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[4-(hydroxymethyl)-5-methoxycarbonyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 15397176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).