2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiole

C20H22S16 — CID 102046450

IUPAC2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiole
SMILESCSC1=C(SC)SC(=C2SC(SC)=C(SCCSC3=C(SC)SC(=C4SC(SC)=C(SC)S4)S3)S2)S1
InChIInChI=1S/C20H22S16/c1-21-9-10(22-2)30-17(29-9)19-33-13(25-5)15(35-19)27-7-8-28-16-14(26-6)34-20(36-16)18-31-11(23-3)12(24-4)32-18/h7-8H2,1-6H3
InChIKeyLTUXPRGYKPRXKN-UHFFFAOYSA-N
MW775.47 g/mol
LogP13.31
Rot. Bonds11

About 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiole

2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiole (PubChem CID 102046450) has the molecular formula C20H22S16 and a molecular weight of 775.47 g/mol. Its IUPAC name is 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiole.

Molecular Properties

Compound Name2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiole
PubChem CID102046450
Molecular FormulaC20H22S16
Molecular Weight775.47 g/mol
Exact Mass773.73
IUPAC Name2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiole
SMILESCSC1=C(SC)SC(=C2SC(SC)=C(SCCSC3=C(SC)SC(=C4SC(SC)=C(SC)S4)S3)S2)S1
InChIInChI=1S/C20H22S16/c1-21-9-10(22-2)30-17(29-9)19-33-13(25-5)15(35-19)27-7-8-28-16-14(26-6)34-20(36-16)18-31-11(23-3)12(24-4)32-18/h7-8H2,1-6H3
InChIKeyLTUXPRGYKPRXKN-UHFFFAOYSA-N
XLogP13.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.47
LogP ≤ 513.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiole?
The IUPAC name of 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiole (CID 102046450) is 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiole.
What is the SMILES notation for 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiole?
The canonical SMILES for 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiole is CSC1=C(SC)SC(=C2SC(SC)=C(SCCSC3=C(SC)SC(=C4SC(SC)=C(SC)S4)S3)S2)S1.
What is the InChIKey of 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiole?
The InChIKey is LTUXPRGYKPRXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22S16/c1-21-9-10(22-2)30-17(29-9)19-33-13(25-5)15(35-19)27-7-8-28-16-14(26-6)34-20(36-16)18-31-11(23-3)12(24-4)32-18/h7-8H2,1-6H3.
What are the key properties of 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiole?
2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiole has a molecular weight of 775.47 g/mol, XLogP of 13.31, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiole is sourced from PubChem (CID 102046450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).