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

C23H24S16 — CID 88543196

IUPAC[2-[(2E)-2-[4-[[(2Z)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-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(CS)=C(SCSC3=C(SC)S/C(=C\C=C4SC(CS)=C(CS)S4)S3)S2)S1
InChIInChI=1S/C23H24S16/c1-27-20-21(28-2)37-17(36-20)7-5-16-34-14(10-26)19(35-16)30-11-31-23-22(29-3)38-18(39-23)6-4-15-32-12(8-24)13(9-25)33-15/h4-7,24-26H,8-11H2,1-3H3/b16-5-,18-6+
InChIKeyHXDICMFRVVQOSD-WSAZBVPLSA-N
MW813.52 g/mol
LogP13.21
Rot. Bonds12

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

[2-[(2E)-2-[4-[[(2Z)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol (PubChem CID 88543196) has the molecular formula C23H24S16 and a molecular weight of 813.52 g/mol. Its IUPAC name is [2-[(2E)-2-[4-[[(2Z)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-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-[(2E)-2-[4-[[(2Z)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol
PubChem CID88543196
Molecular FormulaC23H24S16
Molecular Weight813.52 g/mol
Exact Mass811.74
IUPAC Name[2-[(2E)-2-[4-[[(2Z)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-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(CS)=C(SCSC3=C(SC)S/C(=C\C=C4SC(CS)=C(CS)S4)S3)S2)S1
InChIInChI=1S/C23H24S16/c1-27-20-21(28-2)37-17(36-20)7-5-16-34-14(10-26)19(35-16)30-11-31-23-22(29-3)38-18(39-23)6-4-15-32-12(8-24)13(9-25)33-15/h4-7,24-26H,8-11H2,1-3H3/b16-5-,18-6+
InChIKeyHXDICMFRVVQOSD-WSAZBVPLSA-N
XLogP13.21
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.52
LogP ≤ 513.21
H-Bond Donors ≤ 53
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-[(2E)-2-[4-[[(2Z)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-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-[(2E)-2-[4-[[(2Z)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-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-[(2E)-2-[4-[[(2Z)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol (CID 88543196) is [2-[(2E)-2-[4-[[(2Z)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-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-[(2E)-2-[4-[[(2Z)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-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-[(2E)-2-[4-[[(2Z)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-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(CS)=C(SCSC3=C(SC)S/C(=C\C=C4SC(CS)=C(CS)S4)S3)S2)S1.
What is the InChIKey of [2-[(2E)-2-[4-[[(2Z)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-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 HXDICMFRVVQOSD-WSAZBVPLSA-N. The full InChI is InChI=1S/C23H24S16/c1-27-20-21(28-2)37-17(36-20)7-5-16-34-14(10-26)19(35-16)30-11-31-23-22(29-3)38-18(39-23)6-4-15-32-12(8-24)13(9-25)33-15/h4-7,24-26H,8-11H2,1-3H3/b16-5-,18-6+.
What are the key properties of [2-[(2E)-2-[4-[[(2Z)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?
[2-[(2E)-2-[4-[[(2Z)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-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 13.21, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2E)-2-[4-[[(2Z)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(sulfanylmethyl)-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 88543196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).