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

C13H8S12 — CID 14948443

IUPAC5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiole
SMILESCSC1=C(SC)SC(=C2SC3=C(S2)SC(=C2SC4=C(SCS4)S2)S3)S1
InChIInChI=1S/C13H8S12/c1-14-4-5(15-2)19-8(18-4)10-22-12-13(23-10)25-11(24-12)9-20-6-7(21-9)17-3-16-6/h3H2,1-2H3
InChIKeyQCVXCBGAPIURFC-UHFFFAOYSA-N
MW549.01 g/mol
LogP9.70
Rot. Bonds2

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

5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiole (PubChem CID 14948443) has the molecular formula C13H8S12 and a molecular weight of 549.01 g/mol. Its IUPAC name is 5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiole.

Molecular Properties

Compound Name5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiole
PubChem CID14948443
Molecular FormulaC13H8S12
Molecular Weight549.01 g/mol
Exact Mass547.73
IUPAC Name5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiole
SMILESCSC1=C(SC)SC(=C2SC3=C(S2)SC(=C2SC4=C(SCS4)S2)S3)S1
InChIInChI=1S/C13H8S12/c1-14-4-5(15-2)19-8(18-4)10-22-12-13(23-10)25-11(24-12)9-20-6-7(21-9)17-3-16-6/h3H2,1-2H3
InChIKeyQCVXCBGAPIURFC-UHFFFAOYSA-N
XLogP9.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500549.01
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-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-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiole (CID 14948443) is 5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-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-([1,3]dithiolo[4,5-d][1,3]dithiol-5-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-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiole is CSC1=C(SC)SC(=C2SC3=C(S2)SC(=C2SC4=C(SCS4)S2)S3)S1.
What is the InChIKey of 5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiole?
The InChIKey is QCVXCBGAPIURFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8S12/c1-14-4-5(15-2)19-8(18-4)10-22-12-13(23-10)25-11(24-12)9-20-6-7(21-9)17-3-16-6/h3H2,1-2H3.
What are the key properties of 5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiole?
5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiole has a molecular weight of 549.01 g/mol, XLogP of 9.70, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiole is sourced from PubChem (CID 14948443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).