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

C34H34S24 — CID 88543152

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

[2-[(2Z)-2-[4-[[(2E)-2-[(2E)-2-[4-[[(2Z)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]ethylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol (PubChem CID 88543152) has the molecular formula C34H34S24 and a molecular weight of 1212.25 g/mol. Its IUPAC name is [2-[(2Z)-2-[4-[[(2E)-2-[(2E)-2-[4-[[(2Z)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]ethylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol.

Molecular Properties

• Compound Name: [2-[(2Z)-2-[4-[[(2E)-2-[(2E)-2-[4-[[(2Z)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]ethylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol
• PubChem CID: 88543152
• Molecular Formula: C34H34S24
• Molecular Weight: 1212.25 g/mol
• Exact Mass: 1209.60
• IUPAC Name: [2-[(2Z)-2-[4-[[(2E)-2-[(2E)-2-[4-[[(2Z)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]ethylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol
• SMILES: CSC1=C(SC)SC(=C/C=C2/SC(SC)=C(SCSC3=C(SC)S/C(=C\C=C4/SC(SC)=C(SCSC5=C(SC)S/C(=C/C=C6SC(CS)=C(CS)S6)S5)S4)S3)S2)S1
• InChI: InChI=1S/C34H34S24/c1-37-25-26(38-2)50-20(49-25)9-10-22-52-28(40-4)32(56-22)44-16-46-34-30(42-6)54-24(58-34)12-11-23-53-29(41-5)33(57-23)45-15-43-31-27(39-3)51-21(55-31)8-7-19-47-17(13-35)18(14-36)48-19/h7-12,35-36H,13-16H2,1-6H3/b21-8-,22-10-,23-11+,24-12+
• InChIKey: RSFLXKUKMNPZCA-HZEZZKBXSA-N
• XLogP: 20.64
• TPSA: 0.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1212.25
LogP ≤ 5	20.64
H-Bond Donors ≤ 5	2
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-[(2Z)-2-[4-[[(2E)-2-[(2E)-2-[4-[[(2Z)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]ethylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?

The IUPAC name of [2-[(2Z)-2-[4-[[(2E)-2-[(2E)-2-[4-[[(2Z)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]ethylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol (CID 88543152) is [2-[(2Z)-2-[4-[[(2E)-2-[(2E)-2-[4-[[(2Z)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]ethylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol.

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

The canonical SMILES for [2-[(2Z)-2-[4-[[(2E)-2-[(2E)-2-[4-[[(2Z)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]ethylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol is CSC1=C(SC)SC(=C/C=C2/SC(SC)=C(SCSC3=C(SC)S/C(=C\C=C4/SC(SC)=C(SCSC5=C(SC)S/C(=C/C=C6SC(CS)=C(CS)S6)S5)S4)S3)S2)S1.

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

The InChIKey is RSFLXKUKMNPZCA-HZEZZKBXSA-N. The full InChI is InChI=1S/C34H34S24/c1-37-25-26(38-2)50-20(49-25)9-10-22-52-28(40-4)32(56-22)44-16-46-34-30(42-6)54-24(58-34)12-11-23-53-29(41-5)33(57-23)45-15-43-31-27(39-3)51-21(55-31)8-7-19-47-17(13-35)18(14-36)48-19/h7-12,35-36H,13-16H2,1-6H3/b21-8-,22-10-,23-11+,24-12+.

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

[2-[(2Z)-2-[4-[[(2E)-2-[(2E)-2-[4-[[(2Z)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]ethylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol has a molecular weight of 1212.25 g/mol, XLogP of 20.64, 19 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2Z)-2-[4-[[(2E)-2-[(2E)-2-[4-[[(2Z)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]ethylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol is sourced from PubChem (CID 88543152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).