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

C34H34S24 — CID 88543168

IUPAC[2-[2-[4,5-bis[[(2E)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol
SMILESCSC1=C(SC)SC(=C/C=C2\SC(CS)=C(SCSC3=C(SCSC4=C(CS)S/C(=C\C=C5SC(SC)=C(SC)S5)S4)SC(=CC=C4SC(CS)=C(CS)S4)S3)S2)S1
InChIInChI=1S/C34H34S24/c1-39-29-30(40-2)54-24(53-29)9-6-22-49-19(13-37)27(51-22)43-15-45-33-34(58-26(57-33)8-5-21-47-17(11-35)18(12-36)48-21)46-16-44-28-20(14-38)50-23(52-28)7-10-25-55-31(41-3)32(42-4)56-25/h5-10,35-38H,11-16H2,1-4H3/b22-6+,23-7+
InChIKeyMIRRYRWWJXSQEG-RLPPIGNGSA-N
MW1212.25 g/mol
LogP19.86
Rot. Bonds19

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

[2-[2-[4,5-bis[[(2E)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol (PubChem CID 88543168) has the molecular formula C34H34S24 and a molecular weight of 1212.25 g/mol. Its IUPAC name is [2-[2-[4,5-bis[[(2E)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol.

Molecular Properties

Compound Name[2-[2-[4,5-bis[[(2E)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol
PubChem CID88543168
Molecular FormulaC34H34S24
Molecular Weight1212.25 g/mol
Exact Mass1209.60
IUPAC Name[2-[2-[4,5-bis[[(2E)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol
SMILESCSC1=C(SC)SC(=C/C=C2\SC(CS)=C(SCSC3=C(SCSC4=C(CS)S/C(=C\C=C5SC(SC)=C(SC)S5)S4)SC(=CC=C4SC(CS)=C(CS)S4)S3)S2)S1
InChIInChI=1S/C34H34S24/c1-39-29-30(40-2)54-24(53-29)9-6-22-49-19(13-37)27(51-22)43-15-45-33-34(58-26(57-33)8-5-21-47-17(11-35)18(12-36)48-21)46-16-44-28-20(14-38)50-23(52-28)7-10-25-55-31(41-3)32(42-4)56-25/h5-10,35-38H,11-16H2,1-4H3/b22-6+,23-7+
InChIKeyMIRRYRWWJXSQEG-RLPPIGNGSA-N
XLogP19.86
TPSA0.00 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001212.25
LogP ≤ 519.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[4,5-bis[[(2E)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?
The IUPAC name of [2-[2-[4,5-bis[[(2E)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol (CID 88543168) is [2-[2-[4,5-bis[[(2E)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol.
What is the SMILES notation for [2-[2-[4,5-bis[[(2E)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?
The canonical SMILES for [2-[2-[4,5-bis[[(2E)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol is CSC1=C(SC)SC(=C/C=C2\SC(CS)=C(SCSC3=C(SCSC4=C(CS)S/C(=C\C=C5SC(SC)=C(SC)S5)S4)SC(=CC=C4SC(CS)=C(CS)S4)S3)S2)S1.
What is the InChIKey of [2-[2-[4,5-bis[[(2E)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?
The InChIKey is MIRRYRWWJXSQEG-RLPPIGNGSA-N. The full InChI is InChI=1S/C34H34S24/c1-39-29-30(40-2)54-24(53-29)9-6-22-49-19(13-37)27(51-22)43-15-45-33-34(58-26(57-33)8-5-21-47-17(11-35)18(12-36)48-21)46-16-44-28-20(14-38)50-23(52-28)7-10-25-55-31(41-3)32(42-4)56-25/h5-10,35-38H,11-16H2,1-4H3/b22-6+,23-7+.
What are the key properties of [2-[2-[4,5-bis[[(2E)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?
[2-[2-[4,5-bis[[(2E)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-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 19.86, 19 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4,5-bis[[(2E)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol is sourced from PubChem (CID 88543168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).