cesium 2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methoxycarbonyl-1,3-dithiole-4-thiolate

C12H9CsO6S5 — CID 23714271

IUPACcesium 2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methoxycarbonyl-1,3-dithiole-4-thiolate
SMILESCOC(=O)C1=C([S-])SC(=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1.[Cs+]
InChIInChI=1S/C12H10O6S5.Cs/c1-16-7(13)4-5(8(14)17-2)21-11(20-4)12-22-6(9(15)18-3)10(19)23-12;/h19H,1-3H3;/q;+1/p-1
InChIKeyAWSVFIPWTIYLGQ-UHFFFAOYSA-M
MW542.44 g/mol
LogP-0.48
Rot. Bonds3

About cesium 2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methoxycarbonyl-1,3-dithiole-4-thiolate

cesium 2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methoxycarbonyl-1,3-dithiole-4-thiolate (PubChem CID 23714271) has the molecular formula C12H9CsO6S5 and a molecular weight of 542.44 g/mol. Its IUPAC name is cesium 2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methoxycarbonyl-1,3-dithiole-4-thiolate.

Molecular Properties

Compound Namecesium 2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methoxycarbonyl-1,3-dithiole-4-thiolate
PubChem CID23714271
Molecular FormulaC12H9CsO6S5
Molecular Weight542.44 g/mol
Exact Mass541.81
IUPAC Namecesium 2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methoxycarbonyl-1,3-dithiole-4-thiolate
SMILESCOC(=O)C1=C([S-])SC(=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1.[Cs+]
InChIInChI=1S/C12H10O6S5.Cs/c1-16-7(13)4-5(8(14)17-2)21-11(20-4)12-22-6(9(15)18-3)10(19)23-12;/h19H,1-3H3;/q;+1/p-1
InChIKeyAWSVFIPWTIYLGQ-UHFFFAOYSA-M
XLogP-0.48
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.44
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze cesium 2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methoxycarbonyl-1,3-dithiole-4-thiolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dimethyl 2-thioxo-1,3-dithiole-4,5-dicarboxylate
CID 547914
4,5-dimethyl 2-[bis(methoxycarbonyl)-2H-1,3-dithiol-2-ylidene]-2H-1,3-dithiole-4,5-dicarboxylate
CID 10741581
2-Oxo-4,5-bis(methoxycarbonyl)-1,3-dithiole
CID 10900557
Dimethyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 11069623
Dimethyl 2-sulfanylidene-[1,3]dithiolo[4,5-b][1,4]dithiine-5,6-dicarboxylate
CID 14941678
4,5-Dicarbomethoxy-1,3-dithiole
CID 12485891
Dimethyl 2-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate
CID 13120072
Dimethyl 2-methylidene-1,3-dithiole-4,5-dicarboxylate
CID 10657202
Dimethyl 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 11015141
Dimethyl 2-methoxy-1,3-dithiole-4,5-dicarboxylate
CID 613082
Dimethyl 2-ethylidene-1,3-dithiole-4,5-dicarboxylate
CID 10776826
Dimethyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 11759030

Frequently Asked Questions

What is the IUPAC name of cesium 2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methoxycarbonyl-1,3-dithiole-4-thiolate?
The IUPAC name of cesium 2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methoxycarbonyl-1,3-dithiole-4-thiolate (CID 23714271) is cesium 2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methoxycarbonyl-1,3-dithiole-4-thiolate.
What is the SMILES notation for cesium 2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methoxycarbonyl-1,3-dithiole-4-thiolate?
The canonical SMILES for cesium 2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methoxycarbonyl-1,3-dithiole-4-thiolate is COC(=O)C1=C([S-])SC(=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1.[Cs+].
What is the InChIKey of cesium 2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methoxycarbonyl-1,3-dithiole-4-thiolate?
The InChIKey is AWSVFIPWTIYLGQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10O6S5.Cs/c1-16-7(13)4-5(8(14)17-2)21-11(20-4)12-22-6(9(15)18-3)10(19)23-12;/h19H,1-3H3;/q;+1/p-1.
What are the key properties of cesium 2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methoxycarbonyl-1,3-dithiole-4-thiolate?
cesium 2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methoxycarbonyl-1,3-dithiole-4-thiolate has a molecular weight of 542.44 g/mol, XLogP of -0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cesium 2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methoxycarbonyl-1,3-dithiole-4-thiolate is sourced from PubChem (CID 23714271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).