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

C16H12O4S4 — CID 13120074

IUPACdimethyl 2-[2-(1,3-benzodithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=CC=C2Sc3ccccc3S2)S1
InChIInChI=1S/C16H12O4S4/c1-19-15(17)13-14(16(18)20-2)24-12(23-13)8-7-11-21-9-5-3-4-6-10(9)22-11/h3-8H,1-2H3
InChIKeyRMUZJDPJZRUETA-UHFFFAOYSA-N
MW396.54 g/mol
LogP4.60
Rot. Bonds3

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

dimethyl 2-[2-(1,3-benzodithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 13120074) has the molecular formula C16H12O4S4 and a molecular weight of 396.54 g/mol. Its IUPAC name is dimethyl 2-[2-(1,3-benzodithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[2-(1,3-benzodithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID13120074
Molecular FormulaC16H12O4S4
Molecular Weight396.54 g/mol
Exact Mass395.96
IUPAC Namedimethyl 2-[2-(1,3-benzodithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=CC=C2Sc3ccccc3S2)S1
InChIInChI=1S/C16H12O4S4/c1-19-15(17)13-14(16(18)20-2)24-12(23-13)8-7-11-21-9-5-3-4-6-10(9)22-11/h3-8H,1-2H3
InChIKeyRMUZJDPJZRUETA-UHFFFAOYSA-N
XLogP4.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(1,3-benzodithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[2-(1,3-benzodithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate (CID 13120074) is dimethyl 2-[2-(1,3-benzodithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[2-(1,3-benzodithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[2-(1,3-benzodithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=CC=C2Sc3ccccc3S2)S1.
What is the InChIKey of dimethyl 2-[2-(1,3-benzodithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is RMUZJDPJZRUETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4S4/c1-19-15(17)13-14(16(18)20-2)24-12(23-13)8-7-11-21-9-5-3-4-6-10(9)22-11/h3-8H,1-2H3.
What are the key properties of dimethyl 2-[2-(1,3-benzodithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[2-(1,3-benzodithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 396.54 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(1,3-benzodithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 13120074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).