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

C16H14O8S4 — CID 13120072

IUPACdimethyl 2-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=CC=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1
InChIInChI=1S/C16H14O8S4/c1-21-13(17)9-10(14(18)22-2)26-7(25-9)5-6-8-27-11(15(19)23-3)12(28-8)16(20)24-4/h5-6H,1-4H3
InChIKeyKFRBGKGGJDDNKT-UHFFFAOYSA-N
MW462.55 g/mol
LogP2.74
Rot. Bonds5

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

dimethyl 2-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 13120072) has the molecular formula C16H14O8S4 and a molecular weight of 462.55 g/mol. Its IUPAC name is dimethyl 2-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID13120072
Molecular FormulaC16H14O8S4
Molecular Weight462.55 g/mol
Exact Mass461.96
IUPAC Namedimethyl 2-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=CC=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1
InChIInChI=1S/C16H14O8S4/c1-21-13(17)9-10(14(18)22-2)26-7(25-9)5-6-8-27-11(15(19)23-3)12(28-8)16(20)24-4/h5-6H,1-4H3
InChIKeyKFRBGKGGJDDNKT-UHFFFAOYSA-N
XLogP2.74
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_one_A(1)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate (CID 13120072) is dimethyl 2-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=CC=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1.
What is the InChIKey of dimethyl 2-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is KFRBGKGGJDDNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O8S4/c1-21-13(17)9-10(14(18)22-2)26-7(25-9)5-6-8-27-11(15(19)23-3)12(28-8)16(20)24-4/h5-6H,1-4H3.
What are the key properties of dimethyl 2-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 462.55 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 13120072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).