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

C12H8S12 — CID 101006825

IUPAC2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol
SMILESCSC1=C(SC)SC(=C2SC3=C(SC(=C4SC(S)=C(S)S4)S3)S2)S1
InChIInChI=1S/C12H8S12/c1-15-5-6(16-2)20-9(19-5)10-23-11-12(24-10)22-8(21-11)7-17-3(13)4(14)18-7/h13-14H,1-2H3
InChIKeyVCOASGWIMVDZMM-UHFFFAOYSA-N
MW537.00 g/mol
LogP9.12
Rot. Bonds2

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

2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol (PubChem CID 101006825) has the molecular formula C12H8S12 and a molecular weight of 537.00 g/mol. Its IUPAC name is 2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol.

Molecular Properties

Compound Name2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol
PubChem CID101006825
Molecular FormulaC12H8S12
Molecular Weight537.00 g/mol
Exact Mass535.73
IUPAC Name2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol
SMILESCSC1=C(SC)SC(=C2SC3=C(SC(=C4SC(S)=C(S)S4)S3)S2)S1
InChIInChI=1S/C12H8S12/c1-15-5-6(16-2)20-9(19-5)10-23-11-12(24-10)22-8(21-11)7-17-3(13)4(14)18-7/h13-14H,1-2H3
InChIKeyVCOASGWIMVDZMM-UHFFFAOYSA-N
XLogP9.12
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500537.00
LogP ≤ 59.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol?
The IUPAC name of 2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol (CID 101006825) is 2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol.
What is the SMILES notation for 2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol?
The canonical SMILES for 2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol is CSC1=C(SC)SC(=C2SC3=C(SC(=C4SC(S)=C(S)S4)S3)S2)S1.
What is the InChIKey of 2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol?
The InChIKey is VCOASGWIMVDZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8S12/c1-15-5-6(16-2)20-9(19-5)10-23-11-12(24-10)22-8(21-11)7-17-3(13)4(14)18-7/h13-14H,1-2H3.
What are the key properties of 2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol?
2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol has a molecular weight of 537.00 g/mol, XLogP of 9.12, 2 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol is sourced from PubChem (CID 101006825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).