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

C9H6S9 — CID 12963675

IUPAC2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione
SMILESCSC1=C(SC)SC(=C2Sc3sc(=S)sc3S2)S1
InChIInChI=1S/C9H6S9/c1-11-3-4(12-2)14-5(13-3)6-15-7-8(16-6)18-9(10)17-7/h1-2H3
InChIKeyQFZGLPUEMDPXQF-UHFFFAOYSA-N
MW402.75 g/mol
LogP7.20
Rot. Bonds2

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

2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione (PubChem CID 12963675) has the molecular formula C9H6S9 and a molecular weight of 402.75 g/mol. Its IUPAC name is 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione.

Molecular Properties

Compound Name2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione
PubChem CID12963675
Molecular FormulaC9H6S9
Molecular Weight402.75 g/mol
Exact Mass401.80
IUPAC Name2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione
SMILESCSC1=C(SC)SC(=C2Sc3sc(=S)sc3S2)S1
InChIInChI=1S/C9H6S9/c1-11-3-4(12-2)14-5(13-3)6-15-7-8(16-6)18-9(10)17-7/h1-2H3
InChIKeyQFZGLPUEMDPXQF-UHFFFAOYSA-N
XLogP7.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.75
LogP ≤ 57.20
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(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione?
The IUPAC name of 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione (CID 12963675) is 2-[4,5-bis(methylsulfanyl)-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(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione?
The canonical SMILES for 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione is CSC1=C(SC)SC(=C2Sc3sc(=S)sc3S2)S1.
What is the InChIKey of 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione?
The InChIKey is QFZGLPUEMDPXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6S9/c1-11-3-4(12-2)14-5(13-3)6-15-7-8(16-6)18-9(10)17-7/h1-2H3.
What are the key properties of 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione?
2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione has a molecular weight of 402.75 g/mol, XLogP of 7.20, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione is sourced from PubChem (CID 12963675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).