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

C12H16S8 — CID 15440805

IUPAC2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanylmethyl)-1,3-dithiole
SMILESCSCC1=C(CSC)SC(=C2SC(SC)=C(SC)S2)S1
InChIInChI=1S/C12H16S8/c1-13-5-7-8(6-14-2)18-11(17-7)12-19-9(15-3)10(16-4)20-12/h5-6H2,1-4H3
InChIKeyATWWBSHOLMXZKX-UHFFFAOYSA-N
MW416.80 g/mol
LogP6.86
Rot. Bonds6

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

2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanylmethyl)-1,3-dithiole (PubChem CID 15440805) has the molecular formula C12H16S8 and a molecular weight of 416.80 g/mol. Its IUPAC name is 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanylmethyl)-1,3-dithiole.

Molecular Properties

Compound Name2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanylmethyl)-1,3-dithiole
PubChem CID15440805
Molecular FormulaC12H16S8
Molecular Weight416.80 g/mol
Exact Mass415.90
IUPAC Name2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanylmethyl)-1,3-dithiole
SMILESCSCC1=C(CSC)SC(=C2SC(SC)=C(SC)S2)S1
InChIInChI=1S/C12H16S8/c1-13-5-7-8(6-14-2)18-11(17-7)12-19-9(15-3)10(16-4)20-12/h5-6H2,1-4H3
InChIKeyATWWBSHOLMXZKX-UHFFFAOYSA-N
XLogP6.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.80
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanylmethyl)-1,3-dithiole?
The IUPAC name of 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanylmethyl)-1,3-dithiole (CID 15440805) is 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanylmethyl)-1,3-dithiole.
What is the SMILES notation for 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanylmethyl)-1,3-dithiole?
The canonical SMILES for 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanylmethyl)-1,3-dithiole is CSCC1=C(CSC)SC(=C2SC(SC)=C(SC)S2)S1.
What is the InChIKey of 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanylmethyl)-1,3-dithiole?
The InChIKey is ATWWBSHOLMXZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16S8/c1-13-5-7-8(6-14-2)18-11(17-7)12-19-9(15-3)10(16-4)20-12/h5-6H2,1-4H3.
What are the key properties of 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanylmethyl)-1,3-dithiole?
2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanylmethyl)-1,3-dithiole has a molecular weight of 416.80 g/mol, XLogP of 6.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanylmethyl)-1,3-dithiole is sourced from PubChem (CID 15440805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).