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

C20H22S12 — CID 101166907

IUPAC2-[4-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]-1,3-dithiol-2-ylidene]-4,5-bis(ethylsulfanyl)-1,3-dithiole
SMILESCCSC1=C(SCC)SC(=C2SC=C(C3=CSC(=C4SC(SCC)=C(SCC)S4)S3)S2)S1
InChIInChI=1S/C20H22S12/c1-5-21-13-14(22-6-2)30-19(29-13)17-25-9-11(27-17)12-10-26-18(28-12)20-31-15(23-7-3)16(32-20)24-8-4/h9-10H,5-8H2,1-4H3
InChIKeyASGRABIPMUDTEN-UHFFFAOYSA-N
MW647.20 g/mol
LogP12.11
Rot. Bonds9

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

2-[4-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]-1,3-dithiol-2-ylidene]-4,5-bis(ethylsulfanyl)-1,3-dithiole (PubChem CID 101166907) has the molecular formula C20H22S12 and a molecular weight of 647.20 g/mol. Its IUPAC name is 2-[4-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]-1,3-dithiol-2-ylidene]-4,5-bis(ethylsulfanyl)-1,3-dithiole.

Molecular Properties

Compound Name2-[4-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]-1,3-dithiol-2-ylidene]-4,5-bis(ethylsulfanyl)-1,3-dithiole
PubChem CID101166907
Molecular FormulaC20H22S12
Molecular Weight647.20 g/mol
Exact Mass645.84
IUPAC Name2-[4-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]-1,3-dithiol-2-ylidene]-4,5-bis(ethylsulfanyl)-1,3-dithiole
SMILESCCSC1=C(SCC)SC(=C2SC=C(C3=CSC(=C4SC(SCC)=C(SCC)S4)S3)S2)S1
InChIInChI=1S/C20H22S12/c1-5-21-13-14(22-6-2)30-19(29-13)17-25-9-11(27-17)12-10-26-18(28-12)20-31-15(23-7-3)16(32-20)24-8-4/h9-10H,5-8H2,1-4H3
InChIKeyASGRABIPMUDTEN-UHFFFAOYSA-N
XLogP12.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500647.20
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2-[4-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]-1,3-dithiol-2-ylidene]-4,5-bis(ethylsulfanyl)-1,3-dithiole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]-1,3-dithiol-2-ylidene]-4,5-bis(ethylsulfanyl)-1,3-dithiole?
The IUPAC name of 2-[4-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]-1,3-dithiol-2-ylidene]-4,5-bis(ethylsulfanyl)-1,3-dithiole (CID 101166907) is 2-[4-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]-1,3-dithiol-2-ylidene]-4,5-bis(ethylsulfanyl)-1,3-dithiole.
What is the SMILES notation for 2-[4-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]-1,3-dithiol-2-ylidene]-4,5-bis(ethylsulfanyl)-1,3-dithiole?
The canonical SMILES for 2-[4-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]-1,3-dithiol-2-ylidene]-4,5-bis(ethylsulfanyl)-1,3-dithiole is CCSC1=C(SCC)SC(=C2SC=C(C3=CSC(=C4SC(SCC)=C(SCC)S4)S3)S2)S1.
What is the InChIKey of 2-[4-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]-1,3-dithiol-2-ylidene]-4,5-bis(ethylsulfanyl)-1,3-dithiole?
The InChIKey is ASGRABIPMUDTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22S12/c1-5-21-13-14(22-6-2)30-19(29-13)17-25-9-11(27-17)12-10-26-18(28-12)20-31-15(23-7-3)16(32-20)24-8-4/h9-10H,5-8H2,1-4H3.
What are the key properties of 2-[4-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]-1,3-dithiol-2-ylidene]-4,5-bis(ethylsulfanyl)-1,3-dithiole?
2-[4-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]-1,3-dithiol-2-ylidene]-4,5-bis(ethylsulfanyl)-1,3-dithiole has a molecular weight of 647.20 g/mol, XLogP of 12.11, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]-1,3-dithiol-2-ylidene]-4,5-bis(ethylsulfanyl)-1,3-dithiole is sourced from PubChem (CID 101166907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).