[2-[4-[[2-[4,5-bis(sulfanylmethyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(sulfanylmethyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol

C28H28S24 — CID 88543166

About [2-[4-[[2-[4,5-bis(sulfanylmethyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(sulfanylmethyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol

[2-[4-[[2-[4,5-bis(sulfanylmethyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(sulfanylmethyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol (PubChem CID 88543166) has the molecular formula C28H28S24 and a molecular weight of 1134.14 g/mol. Its IUPAC name is [2-[4-[[2-[4,5-bis(sulfanylmethyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(sulfanylmethyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol.

Molecular Properties

• Compound Name: [2-[4-[[2-[4,5-bis(sulfanylmethyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(sulfanylmethyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol
• PubChem CID: 88543166
• Molecular Formula: C28H28S24
• Molecular Weight: 1134.14 g/mol
• Exact Mass: 1131.55
• IUPAC Name: [2-[4-[[2-[4,5-bis(sulfanylmethyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(sulfanylmethyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol
• SMILES: CSC1=C(SCSC2=C(SCSC3=C(SC)SC(=C4SC(CS)=C(CS)S4)S3)SC(=C3SC(CS)=C(CS)S3)S2)SC(=C2SC(CS)=C(CS)S2)S1
• InChI: InChI=1S/C28H28S24/c1-35-17-19(49-26(47-17)23-41-11(3-29)12(4-30)42-23)37-9-39-21-22(52-28(51-21)25-45-15(7-33)16(8-34)46-25)40-10-38-20-18(36-2)48-27(50-20)24-43-13(5-31)14(6-32)44-24/h29-34H,3-10H2,1-2H3
• InChIKey: SYTYPMMFXURQDW-UHFFFAOYSA-N
• XLogP: 17.41
• TPSA: 0.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1134.14
LogP ≤ 5	17.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[2-[4,5-bis(sulfanylmethyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(sulfanylmethyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?

The IUPAC name of [2-[4-[[2-[4,5-bis(sulfanylmethyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(sulfanylmethyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol (CID 88543166) is [2-[4-[[2-[4,5-bis(sulfanylmethyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(sulfanylmethyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol.

What is the SMILES notation for [2-[4-[[2-[4,5-bis(sulfanylmethyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(sulfanylmethyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?

The canonical SMILES for [2-[4-[[2-[4,5-bis(sulfanylmethyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(sulfanylmethyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol is CSC1=C(SCSC2=C(SCSC3=C(SC)SC(=C4SC(CS)=C(CS)S4)S3)SC(=C3SC(CS)=C(CS)S3)S2)SC(=C2SC(CS)=C(CS)S2)S1.

What is the InChIKey of [2-[4-[[2-[4,5-bis(sulfanylmethyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(sulfanylmethyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?

The InChIKey is SYTYPMMFXURQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28S24/c1-35-17-19(49-26(47-17)23-41-11(3-29)12(4-30)42-23)37-9-39-21-22(52-28(51-21)25-45-15(7-33)16(8-34)46-25)40-10-38-20-18(36-2)48-27(50-20)24-43-13(5-31)14(6-32)44-24/h29-34H,3-10H2,1-2H3.

What are the key properties of [2-[4-[[2-[4,5-bis(sulfanylmethyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(sulfanylmethyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?

[2-[4-[[2-[4,5-bis(sulfanylmethyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(sulfanylmethyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol has a molecular weight of 1134.14 g/mol, XLogP of 17.41, 16 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[2-[4,5-bis(sulfanylmethyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(sulfanylmethyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol is sourced from PubChem (CID 88543166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).