2-[4-[4-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]buta-1,3-diynyl]-1,3-dithiol-2-ylidene]-4,5-bis(ethylsulfanyl)-1,3-dithiole

C24H22S12 — CID 101166909

IUPAC2-[4-[4-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]buta-1,3-diynyl]-1,3-dithiol-2-ylidene]-4,5-bis(ethylsulfanyl)-1,3-dithiole
SMILESCCSC1=C(SCC)SC(=C2SC=C(C#CC#CC3=CSC(=C4SC(SCC)=C(SCC)S4)S3)S2)S1
InChIInChI=1S/C24H22S12/c1-5-25-17-18(26-6-2)34-23(33-17)21-29-13-15(31-21)11-9-10-12-16-14-30-22(32-16)24-35-19(27-7-3)20(36-24)28-8-4/h13-14H,5-8H2,1-4H3
InChIKeyKEQWGWYQBUPQOI-UHFFFAOYSA-N
MW695.24 g/mol
LogP12.11
Rot. Bonds8

About 2-[4-[4-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]buta-1,3-diynyl]-1,3-dithiol-2-ylidene]-4,5-bis(ethylsulfanyl)-1,3-dithiole

2-[4-[4-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]buta-1,3-diynyl]-1,3-dithiol-2-ylidene]-4,5-bis(ethylsulfanyl)-1,3-dithiole (PubChem CID 101166909) has the molecular formula C24H22S12 and a molecular weight of 695.24 g/mol. Its IUPAC name is 2-[4-[4-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]buta-1,3-diynyl]-1,3-dithiol-2-ylidene]-4,5-bis(ethylsulfanyl)-1,3-dithiole.

Molecular Properties

Compound Name2-[4-[4-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]buta-1,3-diynyl]-1,3-dithiol-2-ylidene]-4,5-bis(ethylsulfanyl)-1,3-dithiole
PubChem CID101166909
Molecular FormulaC24H22S12
Molecular Weight695.24 g/mol
Exact Mass693.84
IUPAC Name2-[4-[4-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]buta-1,3-diynyl]-1,3-dithiol-2-ylidene]-4,5-bis(ethylsulfanyl)-1,3-dithiole
SMILESCCSC1=C(SCC)SC(=C2SC=C(C#CC#CC3=CSC(=C4SC(SCC)=C(SCC)S4)S3)S2)S1
InChIInChI=1S/C24H22S12/c1-5-25-17-18(26-6-2)34-23(33-17)21-29-13-15(31-21)11-9-10-12-16-14-30-22(32-16)24-35-19(27-7-3)20(36-24)28-8-4/h13-14H,5-8H2,1-4H3
InChIKeyKEQWGWYQBUPQOI-UHFFFAOYSA-N
XLogP12.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.24
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]buta-1,3-diynyl]-1,3-dithiol-2-ylidene]-4,5-bis(ethylsulfanyl)-1,3-dithiole?
The IUPAC name of 2-[4-[4-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]buta-1,3-diynyl]-1,3-dithiol-2-ylidene]-4,5-bis(ethylsulfanyl)-1,3-dithiole (CID 101166909) is 2-[4-[4-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]buta-1,3-diynyl]-1,3-dithiol-2-ylidene]-4,5-bis(ethylsulfanyl)-1,3-dithiole.
What is the SMILES notation for 2-[4-[4-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]buta-1,3-diynyl]-1,3-dithiol-2-ylidene]-4,5-bis(ethylsulfanyl)-1,3-dithiole?
The canonical SMILES for 2-[4-[4-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]buta-1,3-diynyl]-1,3-dithiol-2-ylidene]-4,5-bis(ethylsulfanyl)-1,3-dithiole is CCSC1=C(SCC)SC(=C2SC=C(C#CC#CC3=CSC(=C4SC(SCC)=C(SCC)S4)S3)S2)S1.
What is the InChIKey of 2-[4-[4-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]buta-1,3-diynyl]-1,3-dithiol-2-ylidene]-4,5-bis(ethylsulfanyl)-1,3-dithiole?
The InChIKey is KEQWGWYQBUPQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22S12/c1-5-25-17-18(26-6-2)34-23(33-17)21-29-13-15(31-21)11-9-10-12-16-14-30-22(32-16)24-35-19(27-7-3)20(36-24)28-8-4/h13-14H,5-8H2,1-4H3.
What are the key properties of 2-[4-[4-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]buta-1,3-diynyl]-1,3-dithiol-2-ylidene]-4,5-bis(ethylsulfanyl)-1,3-dithiole?
2-[4-[4-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]buta-1,3-diynyl]-1,3-dithiol-2-ylidene]-4,5-bis(ethylsulfanyl)-1,3-dithiole has a molecular weight of 695.24 g/mol, XLogP of 12.11, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]buta-1,3-diynyl]-1,3-dithiol-2-ylidene]-4,5-bis(ethylsulfanyl)-1,3-dithiole is sourced from PubChem (CID 101166909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).