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

C10H12S8 — CID 11018625

IUPAC2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol
SMILESCCSC1=C(SCC)SC(=C2SC(S)=C(S)S2)S1
InChIInChI=1S/C10H12S8/c1-3-13-7-8(14-4-2)18-10(17-7)9-15-5(11)6(12)16-9/h11-12H,3-4H2,1-2H3
InChIKeyVJNIUVKQHHPENC-UHFFFAOYSA-N
MW388.74 g/mol
LogP6.69
Rot. Bonds4

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

2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol (PubChem CID 11018625) has the molecular formula C10H12S8 and a molecular weight of 388.74 g/mol. Its IUPAC name is 2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol.

Molecular Properties

Compound Name2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol
PubChem CID11018625
Molecular FormulaC10H12S8
Molecular Weight388.74 g/mol
Exact Mass387.87
IUPAC Name2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol
SMILESCCSC1=C(SCC)SC(=C2SC(S)=C(S)S2)S1
InChIInChI=1S/C10H12S8/c1-3-13-7-8(14-4-2)18-10(17-7)9-15-5(11)6(12)16-9/h11-12H,3-4H2,1-2H3
InChIKeyVJNIUVKQHHPENC-UHFFFAOYSA-N
XLogP6.69
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.74
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', '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-dithiole-4,5-dithiol?
The IUPAC name of 2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol (CID 11018625) is 2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol.
What is the SMILES notation for 2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol?
The canonical SMILES for 2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol is CCSC1=C(SCC)SC(=C2SC(S)=C(S)S2)S1.
What is the InChIKey of 2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol?
The InChIKey is VJNIUVKQHHPENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12S8/c1-3-13-7-8(14-4-2)18-10(17-7)9-15-5(11)6(12)16-9/h11-12H,3-4H2,1-2H3.
What are the key properties of 2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol?
2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol has a molecular weight of 388.74 g/mol, XLogP of 6.69, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol is sourced from PubChem (CID 11018625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).