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

C11H10S9 — CID 15505159

IUPAC2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione
SMILESCCSC1=C(SCC)SC(=C2Sc3sc(=S)sc3S2)S1
InChIInChI=1S/C11H10S9/c1-3-13-5-6(14-4-2)16-7(15-5)8-17-9-10(18-8)20-11(12)19-9/h3-4H2,1-2H3
InChIKeyDMSWOVLHIBSLGX-UHFFFAOYSA-N
MW430.80 g/mol
LogP7.98
Rot. Bonds4

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

2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione (PubChem CID 15505159) has the molecular formula C11H10S9 and a molecular weight of 430.80 g/mol. Its IUPAC name is 2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione.

Molecular Properties

Compound Name2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione
PubChem CID15505159
Molecular FormulaC11H10S9
Molecular Weight430.80 g/mol
Exact Mass429.83
IUPAC Name2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione
SMILESCCSC1=C(SCC)SC(=C2Sc3sc(=S)sc3S2)S1
InChIInChI=1S/C11H10S9/c1-3-13-5-6(14-4-2)16-7(15-5)8-17-9-10(18-8)20-11(12)19-9/h3-4H2,1-2H3
InChIKeyDMSWOVLHIBSLGX-UHFFFAOYSA-N
XLogP7.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.80
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione?
The IUPAC name of 2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione (CID 15505159) is 2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione.
What is the SMILES notation for 2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione?
The canonical SMILES for 2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione is CCSC1=C(SCC)SC(=C2Sc3sc(=S)sc3S2)S1.
What is the InChIKey of 2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione?
The InChIKey is DMSWOVLHIBSLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10S9/c1-3-13-5-6(14-4-2)16-7(15-5)8-17-9-10(18-8)20-11(12)19-9/h3-4H2,1-2H3.
What are the key properties of 2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione?
2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione has a molecular weight of 430.80 g/mol, XLogP of 7.98, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione is sourced from PubChem (CID 15505159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).