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

C17H16S13 — CID 11251121

IUPAC2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]-5-methylsulfanyl-1,3-dithiole
SMILESCSC1=C(SC)SC(=C2SC=C(C3=C(SC)SC(=C4SC(SC)=C(SC)S4)S3)S2)S1
InChIInChI=1S/C17H16S13/c1-18-9-8(25-16(26-9)17-29-12(21-4)13(22-5)30-17)7-6-23-14(24-7)15-27-10(19-2)11(20-3)28-15/h6H,1-5H3
InChIKeyDHZSMNXEFZNHRG-UHFFFAOYSA-N
MW637.19 g/mol
LogP11.24
Rot. Bonds6

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

2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]-5-methylsulfanyl-1,3-dithiole (PubChem CID 11251121) has the molecular formula C17H16S13 and a molecular weight of 637.19 g/mol. Its IUPAC name is 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]-5-methylsulfanyl-1,3-dithiole.

Molecular Properties

Compound Name2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]-5-methylsulfanyl-1,3-dithiole
PubChem CID11251121
Molecular FormulaC17H16S13
Molecular Weight637.19 g/mol
Exact Mass635.76
IUPAC Name2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]-5-methylsulfanyl-1,3-dithiole
SMILESCSC1=C(SC)SC(=C2SC=C(C3=C(SC)SC(=C4SC(SC)=C(SC)S4)S3)S2)S1
InChIInChI=1S/C17H16S13/c1-18-9-8(25-16(26-9)17-29-12(21-4)13(22-5)30-17)7-6-23-14(24-7)15-27-10(19-2)11(20-3)28-15/h6H,1-5H3
InChIKeyDHZSMNXEFZNHRG-UHFFFAOYSA-N
XLogP11.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500637.19
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]-5-methylsulfanyl-1,3-dithiole?
The IUPAC name of 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]-5-methylsulfanyl-1,3-dithiole (CID 11251121) is 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]-5-methylsulfanyl-1,3-dithiole.
What is the SMILES notation for 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]-5-methylsulfanyl-1,3-dithiole?
The canonical SMILES for 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]-5-methylsulfanyl-1,3-dithiole is CSC1=C(SC)SC(=C2SC=C(C3=C(SC)SC(=C4SC(SC)=C(SC)S4)S3)S2)S1.
What is the InChIKey of 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]-5-methylsulfanyl-1,3-dithiole?
The InChIKey is DHZSMNXEFZNHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16S13/c1-18-9-8(25-16(26-9)17-29-12(21-4)13(22-5)30-17)7-6-23-14(24-7)15-27-10(19-2)11(20-3)28-15/h6H,1-5H3.
What are the key properties of 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]-5-methylsulfanyl-1,3-dithiole?
2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]-5-methylsulfanyl-1,3-dithiole has a molecular weight of 637.19 g/mol, XLogP of 11.24, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]-5-methylsulfanyl-1,3-dithiole is sourced from PubChem (CID 11251121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).