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

C31H24S24 — CID 88543165

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

[2-[2-[(2Z)-2-[4-[[(2E)-2-[2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]ethylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]ethylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol (PubChem CID 88543165) has the molecular formula C31H24S24 and a molecular weight of 1166.14 g/mol. Its IUPAC name is [2-[2-[(2Z)-2-[4-[[(2E)-2-[2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]ethylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]ethylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol.

Molecular Properties

• Compound Name: [2-[2-[(2Z)-2-[4-[[(2E)-2-[2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]ethylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]ethylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol
• PubChem CID: 88543165
• Molecular Formula: C31H24S24
• Molecular Weight: 1166.14 g/mol
• Exact Mass: 1163.52
• IUPAC Name: [2-[2-[(2Z)-2-[4-[[(2E)-2-[2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]ethylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]ethylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol
• SMILES: CSC1=C(SC)SC(=C2SC3=C(SC(=C/C=C4\SC(SC)=C(SCSC5=C(SC)S/C(=C/C=C6SC7=C(S6)SC(=C6SC(CS)=C(CS)S6)S7)S5)S4)S3)S2)S1
• InChI: InChI=1S/C31H24S24/c1-34-18-19(35-2)51-30(50-18)31-54-27-28(55-31)49-17(48-27)8-6-15-43-21(37-4)23(45-15)39-11-38-22-20(36-3)42-14(44-22)5-7-16-46-25-26(47-16)53-29(52-25)24-40-12(9-32)13(10-33)41-24/h5-8,32-33H,9-11H2,1-4H3/b14-5-,15-6+
• InChIKey: CEXDZBZWZJFUST-YOENDLTHSA-N
• XLogP: 20.03
• TPSA: 0.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1166.14
LogP ≤ 5	20.03
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-[2-[(2Z)-2-[4-[[(2E)-2-[2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]ethylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]ethylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?

The IUPAC name of [2-[2-[(2Z)-2-[4-[[(2E)-2-[2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]ethylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]ethylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol (CID 88543165) is [2-[2-[(2Z)-2-[4-[[(2E)-2-[2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]ethylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]ethylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol.

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

The canonical SMILES for [2-[2-[(2Z)-2-[4-[[(2E)-2-[2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]ethylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]ethylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol is CSC1=C(SC)SC(=C2SC3=C(SC(=C/C=C4\SC(SC)=C(SCSC5=C(SC)S/C(=C/C=C6SC7=C(S6)SC(=C6SC(CS)=C(CS)S6)S7)S5)S4)S3)S2)S1.

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

The InChIKey is CEXDZBZWZJFUST-YOENDLTHSA-N. The full InChI is InChI=1S/C31H24S24/c1-34-18-19(35-2)51-30(50-18)31-54-27-28(55-31)49-17(48-27)8-6-15-43-21(37-4)23(45-15)39-11-38-22-20(36-3)42-14(44-22)5-7-16-46-25-26(47-16)53-29(52-25)24-40-12(9-32)13(10-33)41-24/h5-8,32-33H,9-11H2,1-4H3/b14-5-,15-6+.

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

[2-[2-[(2Z)-2-[4-[[(2E)-2-[2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]ethylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]ethylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol has a molecular weight of 1166.14 g/mol, XLogP of 20.03, 12 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[(2Z)-2-[4-[[(2E)-2-[2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]ethylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]ethylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol is sourced from PubChem (CID 88543165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).