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

C70H132S8 — CID 4231435

IUPAC2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(hexadecylsulfanyl)-1,3-dithiole
SMILESCCCCCCCCCCCCCCCCSC1=C(SCCCCCCCCCCCCCCCC)SC(=C2SC(SCCCCCCCCCCCCCCCC)=C(SCCCCCCCCCCCCCCCC)S2)S1
InChIInChI=1S/C70H132S8/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-71-65-66(72-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)76-69(75-65)70-77-67(73-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)68(78-70)74-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-64H2,1-4H3
InChIKeyKDIUQOGQYZFGLX-UHFFFAOYSA-N
MW1230.36 g/mol
LogP30.18
Rot. Bonds64

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

2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(hexadecylsulfanyl)-1,3-dithiole (PubChem CID 4231435) has the molecular formula C70H132S8 and a molecular weight of 1230.36 g/mol. Its IUPAC name is 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(hexadecylsulfanyl)-1,3-dithiole.

Molecular Properties

Compound Name2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(hexadecylsulfanyl)-1,3-dithiole
PubChem CID4231435
Molecular FormulaC70H132S8
Molecular Weight1230.36 g/mol
Exact Mass1228.81
IUPAC Name2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(hexadecylsulfanyl)-1,3-dithiole
SMILESCCCCCCCCCCCCCCCCSC1=C(SCCCCCCCCCCCCCCCC)SC(=C2SC(SCCCCCCCCCCCCCCCC)=C(SCCCCCCCCCCCCCCCC)S2)S1
InChIInChI=1S/C70H132S8/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-71-65-66(72-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)76-69(75-65)70-77-67(73-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)68(78-70)74-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-64H2,1-4H3
InChIKeyKDIUQOGQYZFGLX-UHFFFAOYSA-N
XLogP30.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds64
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001230.36
LogP ≤ 530.18
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(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(hexadecylsulfanyl)-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

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(hexadecylsulfanyl)-1,3-dithiole?
The IUPAC name of 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(hexadecylsulfanyl)-1,3-dithiole (CID 4231435) is 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(hexadecylsulfanyl)-1,3-dithiole.
What is the SMILES notation for 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(hexadecylsulfanyl)-1,3-dithiole?
The canonical SMILES for 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(hexadecylsulfanyl)-1,3-dithiole is CCCCCCCCCCCCCCCCSC1=C(SCCCCCCCCCCCCCCCC)SC(=C2SC(SCCCCCCCCCCCCCCCC)=C(SCCCCCCCCCCCCCCCC)S2)S1.
What is the InChIKey of 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(hexadecylsulfanyl)-1,3-dithiole?
The InChIKey is KDIUQOGQYZFGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H132S8/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-71-65-66(72-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)76-69(75-65)70-77-67(73-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)68(78-70)74-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-64H2,1-4H3.
What are the key properties of 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(hexadecylsulfanyl)-1,3-dithiole?
2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(hexadecylsulfanyl)-1,3-dithiole has a molecular weight of 1230.36 g/mol, XLogP of 30.18, 64 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(hexadecylsulfanyl)-1,3-dithiole is sourced from PubChem (CID 4231435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).