[2-[(2Z)-2-[4-[[(2E)-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-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol

C23H24S16 — CID 88543154

IUPAC[2-[(2Z)-2-[4-[[(2E)-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-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol
SMILESCSC1=C(SC)SC(=C/C=C2\SC(SC)=C(SCSC3=C(SC)S/C(=C/C=C4SC(CS)=C(CS)S4)S3)S2)S1
InChIInChI=1S/C23H24S16/c1-26-18-19(27-2)35-15(34-18)7-8-17-37-21(29-4)23(39-17)31-11-30-22-20(28-3)36-16(38-22)6-5-14-32-12(9-24)13(10-25)33-14/h5-8,24-25H,9-11H2,1-4H3/b16-6-,17-8+
InChIKeyQVKBCQRBHVVYOM-QFIYQYHRSA-N
MW813.52 g/mol
LogP13.60
Rot. Bonds12

About [2-[(2Z)-2-[4-[[(2E)-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-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol

[2-[(2Z)-2-[4-[[(2E)-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-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol (PubChem CID 88543154) has the molecular formula C23H24S16 and a molecular weight of 813.52 g/mol. Its IUPAC name is [2-[(2Z)-2-[4-[[(2E)-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-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol.

Molecular Properties

Compound Name[2-[(2Z)-2-[4-[[(2E)-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-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol
PubChem CID88543154
Molecular FormulaC23H24S16
Molecular Weight813.52 g/mol
Exact Mass811.74
IUPAC Name[2-[(2Z)-2-[4-[[(2E)-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-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol
SMILESCSC1=C(SC)SC(=C/C=C2\SC(SC)=C(SCSC3=C(SC)S/C(=C/C=C4SC(CS)=C(CS)S4)S3)S2)S1
InChIInChI=1S/C23H24S16/c1-26-18-19(27-2)35-15(34-18)7-8-17-37-21(29-4)23(39-17)31-11-30-22-20(28-3)36-16(38-22)6-5-14-32-12(9-24)13(10-25)33-14/h5-8,24-25H,9-11H2,1-4H3/b16-6-,17-8+
InChIKeyQVKBCQRBHVVYOM-QFIYQYHRSA-N
XLogP13.60
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.52
LogP ≤ 513.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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-[(2Z)-2-[4-[[(2E)-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-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(2Z)-2-[4-[[(2E)-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-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?
The IUPAC name of [2-[(2Z)-2-[4-[[(2E)-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-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol (CID 88543154) is [2-[(2Z)-2-[4-[[(2E)-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-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol.
What is the SMILES notation for [2-[(2Z)-2-[4-[[(2E)-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-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?
The canonical SMILES for [2-[(2Z)-2-[4-[[(2E)-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-(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=C4SC(CS)=C(CS)S4)S3)S2)S1.
What is the InChIKey of [2-[(2Z)-2-[4-[[(2E)-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-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?
The InChIKey is QVKBCQRBHVVYOM-QFIYQYHRSA-N. The full InChI is InChI=1S/C23H24S16/c1-26-18-19(27-2)35-15(34-18)7-8-17-37-21(29-4)23(39-17)31-11-30-22-20(28-3)36-16(38-22)6-5-14-32-12(9-24)13(10-25)33-14/h5-8,24-25H,9-11H2,1-4H3/b16-6-,17-8+.
What are the key properties of [2-[(2Z)-2-[4-[[(2E)-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-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?
[2-[(2Z)-2-[4-[[(2E)-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-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol has a molecular weight of 813.52 g/mol, XLogP of 13.60, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2Z)-2-[4-[[(2E)-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-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol is sourced from PubChem (CID 88543154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).