tetradodecyl thieno[2,3-f][1]benzothiole-4,4,8,8-tetracarboxylate

C62H104O8S2 — CID 86711081

IUPACtetradodecyl thieno[2,3-f][1]benzothiole-4,4,8,8-tetracarboxylate
SMILESCCCCCCCCCCCCOC(=O)C1(C(=O)OCCCCCCCCCCCC)c2ccsc2C(C(=O)OCCCCCCCCCCCC)(C(=O)OCCCCCCCCCCCC)c2ccsc21
InChIInChI=1S/C62H104O8S2/c1-5-9-13-17-21-25-29-33-37-41-47-67-57(63)61(58(64)68-48-42-38-34-30-26-22-18-14-10-6-2)53-45-51-72-56(53)62(54-46-52-71-55(54)61,59(65)69-49-43-39-35-31-27-23-19-15-11-7-3)60(66)70-50-44-40-36-32-28-24-20-16-12-8-4/h45-46,51-52H,5-44,47-50H2,1-4H3
InChIKeyCVKJIQGJOGIHJI-UHFFFAOYSA-N
MW1041.64 g/mol
LogP18.55
Rot. Bonds48

About tetradodecyl thieno[2,3-f][1]benzothiole-4,4,8,8-tetracarboxylate

tetradodecyl thieno[2,3-f][1]benzothiole-4,4,8,8-tetracarboxylate (PubChem CID 86711081) has the molecular formula C62H104O8S2 and a molecular weight of 1041.64 g/mol. Its IUPAC name is tetradodecyl thieno[2,3-f][1]benzothiole-4,4,8,8-tetracarboxylate.

Molecular Properties

Compound Nametetradodecyl thieno[2,3-f][1]benzothiole-4,4,8,8-tetracarboxylate
PubChem CID86711081
Molecular FormulaC62H104O8S2
Molecular Weight1041.64 g/mol
Exact Mass1040.72
IUPAC Nametetradodecyl thieno[2,3-f][1]benzothiole-4,4,8,8-tetracarboxylate
SMILESCCCCCCCCCCCCOC(=O)C1(C(=O)OCCCCCCCCCCCC)c2ccsc2C(C(=O)OCCCCCCCCCCCC)(C(=O)OCCCCCCCCCCCC)c2ccsc21
InChIInChI=1S/C62H104O8S2/c1-5-9-13-17-21-25-29-33-37-41-47-67-57(63)61(58(64)68-48-42-38-34-30-26-22-18-14-10-6-2)53-45-51-72-56(53)62(54-46-52-71-55(54)61,59(65)69-49-43-39-35-31-27-23-19-15-11-7-3)60(66)70-50-44-40-36-32-28-24-20-16-12-8-4/h45-46,51-52H,5-44,47-50H2,1-4H3
InChIKeyCVKJIQGJOGIHJI-UHFFFAOYSA-N
XLogP18.55
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds48
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.64
LogP ≤ 518.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tetradodecyl thieno[2,3-f][1]benzothiole-4,4,8,8-tetracarboxylate 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

dipentyl fluorene-9,9-dicarboxylate
CID 126715860
heptyl thiophene-2-carboxylate
CID 574115
dioctyl 1,3-benzodioxole-2,2-dicarboxylate
CID 139836518
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
octadecyl 2-methyloxirane-2-carboxylate
CID 86241443
decyl 2-thiophen-2-ylacetate
CID 566129
hexyl 4-methyldithiolane-4-carboxylate
CID 45111591
hexyl 2-(4-chlorophenyl)-2-oxoacetate
CID 54193037
azane;tetradecyl acetate
CID 87432458
CID 162323537
CID 162323537
alumane;hexyl acetate
CID 174832794

Frequently Asked Questions

What is the IUPAC name of tetradodecyl thieno[2,3-f][1]benzothiole-4,4,8,8-tetracarboxylate?
The IUPAC name of tetradodecyl thieno[2,3-f][1]benzothiole-4,4,8,8-tetracarboxylate (CID 86711081) is tetradodecyl thieno[2,3-f][1]benzothiole-4,4,8,8-tetracarboxylate.
What is the SMILES notation for tetradodecyl thieno[2,3-f][1]benzothiole-4,4,8,8-tetracarboxylate?
The canonical SMILES for tetradodecyl thieno[2,3-f][1]benzothiole-4,4,8,8-tetracarboxylate is CCCCCCCCCCCCOC(=O)C1(C(=O)OCCCCCCCCCCCC)c2ccsc2C(C(=O)OCCCCCCCCCCCC)(C(=O)OCCCCCCCCCCCC)c2ccsc21.
What is the InChIKey of tetradodecyl thieno[2,3-f][1]benzothiole-4,4,8,8-tetracarboxylate?
The InChIKey is CVKJIQGJOGIHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H104O8S2/c1-5-9-13-17-21-25-29-33-37-41-47-67-57(63)61(58(64)68-48-42-38-34-30-26-22-18-14-10-6-2)53-45-51-72-56(53)62(54-46-52-71-55(54)61,59(65)69-49-43-39-35-31-27-23-19-15-11-7-3)60(66)70-50-44-40-36-32-28-24-20-16-12-8-4/h45-46,51-52H,5-44,47-50H2,1-4H3.
What are the key properties of tetradodecyl thieno[2,3-f][1]benzothiole-4,4,8,8-tetracarboxylate?
tetradodecyl thieno[2,3-f][1]benzothiole-4,4,8,8-tetracarboxylate has a molecular weight of 1041.64 g/mol, XLogP of 18.55, 48 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetradodecyl thieno[2,3-f][1]benzothiole-4,4,8,8-tetracarboxylate is sourced from PubChem (CID 86711081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).