dioctyl 2-(4,5-diethynyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate

C28H36O4S4 — CID 102183449

IUPACdioctyl 2-(4,5-diethynyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESC#CC1=C(C#C)SC(=C2SC(C(=O)OCCCCCCCC)=C(C(=O)OCCCCCCCC)S2)S1
InChIInChI=1S/C28H36O4S4/c1-5-9-11-13-15-17-19-31-25(29)23-24(26(30)32-20-18-16-14-12-10-6-2)36-28(35-23)27-33-21(7-3)22(8-4)34-27/h3-4H,5-6,9-20H2,1-2H3
InChIKeyQJCIWOLZUSKSJC-UHFFFAOYSA-N
MW564.86 g/mol
LogP8.57
Rot. Bonds16

About dioctyl 2-(4,5-diethynyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate

dioctyl 2-(4,5-diethynyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate (PubChem CID 102183449) has the molecular formula C28H36O4S4 and a molecular weight of 564.86 g/mol. Its IUPAC name is dioctyl 2-(4,5-diethynyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedioctyl 2-(4,5-diethynyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
PubChem CID102183449
Molecular FormulaC28H36O4S4
Molecular Weight564.86 g/mol
Exact Mass564.15
IUPAC Namedioctyl 2-(4,5-diethynyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESC#CC1=C(C#C)SC(=C2SC(C(=O)OCCCCCCCC)=C(C(=O)OCCCCCCCC)S2)S1
InChIInChI=1S/C28H36O4S4/c1-5-9-11-13-15-17-19-31-25(29)23-24(26(30)32-20-18-16-14-12-10-6-2)36-28(35-23)27-33-21(7-3)22(8-4)34-27/h3-4H,5-6,9-20H2,1-2H3
InChIKeyQJCIWOLZUSKSJC-UHFFFAOYSA-N
XLogP8.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.86
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze dioctyl 2-(4,5-diethynyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate 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

Dibutyl 2-(4,5-diethynyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 12128936
Hexadecyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylate
CID 15212271
dimethyl 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101398876
Dioctyl 2-[4,5-bis(2-trimethylsilylethynyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 102183448

Frequently Asked Questions

What is the IUPAC name of dioctyl 2-(4,5-diethynyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dioctyl 2-(4,5-diethynyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate (CID 102183449) is dioctyl 2-(4,5-diethynyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dioctyl 2-(4,5-diethynyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dioctyl 2-(4,5-diethynyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate is C#CC1=C(C#C)SC(=C2SC(C(=O)OCCCCCCCC)=C(C(=O)OCCCCCCCC)S2)S1.
What is the InChIKey of dioctyl 2-(4,5-diethynyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is QJCIWOLZUSKSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O4S4/c1-5-9-11-13-15-17-19-31-25(29)23-24(26(30)32-20-18-16-14-12-10-6-2)36-28(35-23)27-33-21(7-3)22(8-4)34-27/h3-4H,5-6,9-20H2,1-2H3.
What are the key properties of dioctyl 2-(4,5-diethynyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
dioctyl 2-(4,5-diethynyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 564.86 g/mol, XLogP of 8.57, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 2-(4,5-diethynyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 102183449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).