dimethyl 2-sulfanylidene-1,3-dithiole-4,5-dicarboxylate;1,1-dimethyl-2-sulfanylidene-1,3-dithiole-4,5-dicarboxylic acid

C14H14O8S6 — CID 162117953

IUPACdimethyl 2-sulfanylidene-1,3-dithiole-4,5-dicarboxylate;1,1-dimethyl-2-sulfanylidene-1,3-dithiole-4,5-dicarboxylic acid
SMILESCOC(=O)c1sc(=S)sc1C(=O)OC.CS1(C)C(=S)SC(C(=O)O)=C1C(=O)O
InChIInChI=1S/C7H6O4S3.C7H8O4S3/c1-10-5(8)3-4(6(9)11-2)14-7(12)13-3;1-14(2)4(6(10)11)3(5(8)9)13-7(14)12/h1-2H3;1-2H3,(H,8,9)(H,10,11)
InChIKeyZHAFDDNKZYQREC-UHFFFAOYSA-N
MW502.66 g/mol
LogP3.58
Rot. Bonds4

About dimethyl 2-sulfanylidene-1,3-dithiole-4,5-dicarboxylate;1,1-dimethyl-2-sulfanylidene-1,3-dithiole-4,5-dicarboxylic acid

dimethyl 2-sulfanylidene-1,3-dithiole-4,5-dicarboxylate;1,1-dimethyl-2-sulfanylidene-1,3-dithiole-4,5-dicarboxylic acid (PubChem CID 162117953) has the molecular formula C14H14O8S6 and a molecular weight of 502.66 g/mol. Its IUPAC name is dimethyl 2-sulfanylidene-1,3-dithiole-4,5-dicarboxylate;1,1-dimethyl-2-sulfanylidene-1,3-dithiole-4,5-dicarboxylic acid.

Molecular Properties

Compound Namedimethyl 2-sulfanylidene-1,3-dithiole-4,5-dicarboxylate;1,1-dimethyl-2-sulfanylidene-1,3-dithiole-4,5-dicarboxylic acid
PubChem CID162117953
Molecular FormulaC14H14O8S6
Molecular Weight502.66 g/mol
Exact Mass501.90
IUPAC Namedimethyl 2-sulfanylidene-1,3-dithiole-4,5-dicarboxylate;1,1-dimethyl-2-sulfanylidene-1,3-dithiole-4,5-dicarboxylic acid
SMILESCOC(=O)c1sc(=S)sc1C(=O)OC.CS1(C)C(=S)SC(C(=O)O)=C1C(=O)O
InChIInChI=1S/C7H6O4S3.C7H8O4S3/c1-10-5(8)3-4(6(9)11-2)14-7(12)13-3;1-14(2)4(6(10)11)3(5(8)9)13-7(14)12/h1-2H3;1-2H3,(H,8,9)(H,10,11)
InChIKeyZHAFDDNKZYQREC-UHFFFAOYSA-N
XLogP3.58
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'methylidene-1,3-dithiole', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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
2-Thioxo-1,3-dithiol-4,5-dicarboxylic acid methyl ester
CID 129870005
Dimethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 58225660
Dimethyl 2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]-1,3-dithiole-4,5-dicarboxylate
CID 148067972
Bis(carbon dioxide);dimethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 157960387
Dimethyl 2-[4-(hydroxymethyl)-5-methoxycarbonyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 15397176
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
Cesium 2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methoxycarbonyl-1,3-dithiole-4-thiolate
CID 23714271
2-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylic acid
CID 101406932
Dimethyl 2-[4-(iodomethylsulfanyl)-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101805253

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-sulfanylidene-1,3-dithiole-4,5-dicarboxylate;1,1-dimethyl-2-sulfanylidene-1,3-dithiole-4,5-dicarboxylic acid?
The IUPAC name of dimethyl 2-sulfanylidene-1,3-dithiole-4,5-dicarboxylate;1,1-dimethyl-2-sulfanylidene-1,3-dithiole-4,5-dicarboxylic acid (CID 162117953) is dimethyl 2-sulfanylidene-1,3-dithiole-4,5-dicarboxylate;1,1-dimethyl-2-sulfanylidene-1,3-dithiole-4,5-dicarboxylic acid.
What is the SMILES notation for dimethyl 2-sulfanylidene-1,3-dithiole-4,5-dicarboxylate;1,1-dimethyl-2-sulfanylidene-1,3-dithiole-4,5-dicarboxylic acid?
The canonical SMILES for dimethyl 2-sulfanylidene-1,3-dithiole-4,5-dicarboxylate;1,1-dimethyl-2-sulfanylidene-1,3-dithiole-4,5-dicarboxylic acid is COC(=O)c1sc(=S)sc1C(=O)OC.CS1(C)C(=S)SC(C(=O)O)=C1C(=O)O.
What is the InChIKey of dimethyl 2-sulfanylidene-1,3-dithiole-4,5-dicarboxylate;1,1-dimethyl-2-sulfanylidene-1,3-dithiole-4,5-dicarboxylic acid?
The InChIKey is ZHAFDDNKZYQREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4S3.C7H8O4S3/c1-10-5(8)3-4(6(9)11-2)14-7(12)13-3;1-14(2)4(6(10)11)3(5(8)9)13-7(14)12/h1-2H3;1-2H3,(H,8,9)(H,10,11).
What are the key properties of dimethyl 2-sulfanylidene-1,3-dithiole-4,5-dicarboxylate;1,1-dimethyl-2-sulfanylidene-1,3-dithiole-4,5-dicarboxylic acid?
dimethyl 2-sulfanylidene-1,3-dithiole-4,5-dicarboxylate;1,1-dimethyl-2-sulfanylidene-1,3-dithiole-4,5-dicarboxylic acid has a molecular weight of 502.66 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-sulfanylidene-1,3-dithiole-4,5-dicarboxylate;1,1-dimethyl-2-sulfanylidene-1,3-dithiole-4,5-dicarboxylic acid is sourced from PubChem (CID 162117953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).