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

C18H12S16 — CID 15198184

IUPAC5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole
SMILESCSC1=C(SC)SC(=C2SC3=C(S2)SC(=C2SC4=C(SC(=C5SC(SC)=C(SC)S5)S4)S2)S3)S1
InChIInChI=1S/C18H12S16/c1-19-5-6(20-2)24-9(23-5)11-27-13-14(28-11)32-17(31-13)18-33-15-16(34-18)30-12(29-15)10-25-7(21-3)8(22-4)26-10/h1-4H3
InChIKeyHWFZGDBMUWCIHL-UHFFFAOYSA-N
MW741.37 g/mol
LogP13.20
Rot. Bonds4

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

5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole (PubChem CID 15198184) has the molecular formula C18H12S16 and a molecular weight of 741.37 g/mol. Its IUPAC name is 5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole.

Molecular Properties

Compound Name5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole
PubChem CID15198184
Molecular FormulaC18H12S16
Molecular Weight741.37 g/mol
Exact Mass739.65
IUPAC Name5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole
SMILESCSC1=C(SC)SC(=C2SC3=C(S2)SC(=C2SC4=C(SC(=C5SC(SC)=C(SC)S5)S4)S2)S3)S1
InChIInChI=1S/C18H12S16/c1-19-5-6(20-2)24-9(23-5)11-27-13-14(28-11)32-17(31-13)18-33-15-16(34-18)30-12(29-15)10-25-7(21-3)8(22-4)26-10/h1-4H3
InChIKeyHWFZGDBMUWCIHL-UHFFFAOYSA-N
XLogP13.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.37
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole?
The IUPAC name of 5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole (CID 15198184) is 5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole.
What is the SMILES notation for 5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole?
The canonical SMILES for 5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole is CSC1=C(SC)SC(=C2SC3=C(S2)SC(=C2SC4=C(SC(=C5SC(SC)=C(SC)S5)S4)S2)S3)S1.
What is the InChIKey of 5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole?
The InChIKey is HWFZGDBMUWCIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12S16/c1-19-5-6(20-2)24-9(23-5)11-27-13-14(28-11)32-17(31-13)18-33-15-16(34-18)30-12(29-15)10-25-7(21-3)8(22-4)26-10/h1-4H3.
What are the key properties of 5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole?
5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole has a molecular weight of 741.37 g/mol, XLogP of 13.20, 4 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole is sourced from PubChem (CID 15198184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).