2-[4,5-bis(dodecoxymethyl)-1,3-dithiol-2-ylidene]-4,5-bis(dodecoxymethyl)-1,3-dithiole

C58H108O4S4 — CID 10351007

IUPAC2-[4,5-bis(dodecoxymethyl)-1,3-dithiol-2-ylidene]-4,5-bis(dodecoxymethyl)-1,3-dithiole
SMILESCCCCCCCCCCCCOCC1=C(COCCCCCCCCCCCC)SC(=C2SC(COCCCCCCCCCCCC)=C(COCCCCCCCCCCCC)S2)S1
InChIInChI=1S/C58H108O4S4/c1-5-9-13-17-21-25-29-33-37-41-45-59-49-53-54(50-60-46-42-38-34-30-26-22-18-14-10-6-2)64-57(63-53)58-65-55(51-61-47-43-39-35-31-27-23-19-15-11-7-3)56(66-58)52-62-48-44-40-36-32-28-24-20-16-12-8-4/h5-52H2,1-4H3
InChIKeyMEQNGUXRNMHXKH-UHFFFAOYSA-N
MW997.77 g/mol
LogP21.25
Rot. Bonds52

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

2-[4,5-bis(dodecoxymethyl)-1,3-dithiol-2-ylidene]-4,5-bis(dodecoxymethyl)-1,3-dithiole (PubChem CID 10351007) has the molecular formula C58H108O4S4 and a molecular weight of 997.77 g/mol. Its IUPAC name is 2-[4,5-bis(dodecoxymethyl)-1,3-dithiol-2-ylidene]-4,5-bis(dodecoxymethyl)-1,3-dithiole.

Molecular Properties

Compound Name2-[4,5-bis(dodecoxymethyl)-1,3-dithiol-2-ylidene]-4,5-bis(dodecoxymethyl)-1,3-dithiole
PubChem CID10351007
Molecular FormulaC58H108O4S4
Molecular Weight997.77 g/mol
Exact Mass996.71
IUPAC Name2-[4,5-bis(dodecoxymethyl)-1,3-dithiol-2-ylidene]-4,5-bis(dodecoxymethyl)-1,3-dithiole
SMILESCCCCCCCCCCCCOCC1=C(COCCCCCCCCCCCC)SC(=C2SC(COCCCCCCCCCCCC)=C(COCCCCCCCCCCCC)S2)S1
InChIInChI=1S/C58H108O4S4/c1-5-9-13-17-21-25-29-33-37-41-45-59-49-53-54(50-60-46-42-38-34-30-26-22-18-14-10-6-2)64-57(63-53)58-65-55(51-61-47-43-39-35-31-27-23-19-15-11-7-3)56(66-58)52-62-48-44-40-36-32-28-24-20-16-12-8-4/h5-52H2,1-4H3
InChIKeyMEQNGUXRNMHXKH-UHFFFAOYSA-N
XLogP21.25
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds52
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.77
LogP ≤ 521.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4,5-bis(dodecoxymethyl)-1,3-dithiol-2-ylidene]-4,5-bis(dodecoxymethyl)-1,3-dithiole 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

1-dodecoxyhexadecane
CID 22256973
1-decoxydocosane
CID 87077677
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729
1-hexacosoxyhexacosane
CID 56611156
1-(2-decoxyethoxy)decane
CID 14009354
1-hexoxyhexane;yttrium
CID 87066735
1-[2-[2-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]heptane
CID 150797704
1-[2-(2-tetradecoxyethoxy)ethoxy]tetradecane
CID 10743953

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(dodecoxymethyl)-1,3-dithiol-2-ylidene]-4,5-bis(dodecoxymethyl)-1,3-dithiole?
The IUPAC name of 2-[4,5-bis(dodecoxymethyl)-1,3-dithiol-2-ylidene]-4,5-bis(dodecoxymethyl)-1,3-dithiole (CID 10351007) is 2-[4,5-bis(dodecoxymethyl)-1,3-dithiol-2-ylidene]-4,5-bis(dodecoxymethyl)-1,3-dithiole.
What is the SMILES notation for 2-[4,5-bis(dodecoxymethyl)-1,3-dithiol-2-ylidene]-4,5-bis(dodecoxymethyl)-1,3-dithiole?
The canonical SMILES for 2-[4,5-bis(dodecoxymethyl)-1,3-dithiol-2-ylidene]-4,5-bis(dodecoxymethyl)-1,3-dithiole is CCCCCCCCCCCCOCC1=C(COCCCCCCCCCCCC)SC(=C2SC(COCCCCCCCCCCCC)=C(COCCCCCCCCCCCC)S2)S1.
What is the InChIKey of 2-[4,5-bis(dodecoxymethyl)-1,3-dithiol-2-ylidene]-4,5-bis(dodecoxymethyl)-1,3-dithiole?
The InChIKey is MEQNGUXRNMHXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H108O4S4/c1-5-9-13-17-21-25-29-33-37-41-45-59-49-53-54(50-60-46-42-38-34-30-26-22-18-14-10-6-2)64-57(63-53)58-65-55(51-61-47-43-39-35-31-27-23-19-15-11-7-3)56(66-58)52-62-48-44-40-36-32-28-24-20-16-12-8-4/h5-52H2,1-4H3.
What are the key properties of 2-[4,5-bis(dodecoxymethyl)-1,3-dithiol-2-ylidene]-4,5-bis(dodecoxymethyl)-1,3-dithiole?
2-[4,5-bis(dodecoxymethyl)-1,3-dithiol-2-ylidene]-4,5-bis(dodecoxymethyl)-1,3-dithiole has a molecular weight of 997.77 g/mol, XLogP of 21.25, 52 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(dodecoxymethyl)-1,3-dithiol-2-ylidene]-4,5-bis(dodecoxymethyl)-1,3-dithiole is sourced from PubChem (CID 10351007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).