4,9-bis(1,3-dithiol-2-ylidene)benzo[f][2,1,3]benzothiadiazole

C16H8N2S5 — CID 101359101

IUPAC4,9-bis(1,3-dithiol-2-ylidene)benzo[f][2,1,3]benzothiadiazole
SMILESC1=CSC(=c2c3ccccc3c(=C3SC=CS3)c3nsnc23)S1
InChIInChI=1S/C16H8N2S5/c1-2-4-10-9(3-1)11(15-19-5-6-20-15)13-14(18-23-17-13)12(10)16-21-7-8-22-16/h1-8H
InChIKeyQLUOVBVQTMJJFE-UHFFFAOYSA-N
MW388.59 g/mol
LogP4.88
Rot. Bonds

About 4,9-bis(1,3-dithiol-2-ylidene)benzo[f][2,1,3]benzothiadiazole

4,9-bis(1,3-dithiol-2-ylidene)benzo[f][2,1,3]benzothiadiazole (PubChem CID 101359101) has the molecular formula C16H8N2S5 and a molecular weight of 388.59 g/mol. Its IUPAC name is 4,9-bis(1,3-dithiol-2-ylidene)benzo[f][2,1,3]benzothiadiazole.

Molecular Properties

Compound Name4,9-bis(1,3-dithiol-2-ylidene)benzo[f][2,1,3]benzothiadiazole
PubChem CID101359101
Molecular FormulaC16H8N2S5
Molecular Weight388.59 g/mol
Exact Mass387.93
IUPAC Name4,9-bis(1,3-dithiol-2-ylidene)benzo[f][2,1,3]benzothiadiazole
SMILESC1=CSC(=c2c3ccccc3c(=C3SC=CS3)c3nsnc23)S1
InChIInChI=1S/C16H8N2S5/c1-2-4-10-9(3-1)11(15-19-5-6-20-15)13-14(18-23-17-13)12(10)16-21-7-8-22-16/h1-8H
InChIKeyQLUOVBVQTMJJFE-UHFFFAOYSA-N
XLogP4.88
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.59
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,9-bis(1,3-dithiol-2-ylidene)benzo[f][2,1,3]benzothiadiazole?
The IUPAC name of 4,9-bis(1,3-dithiol-2-ylidene)benzo[f][2,1,3]benzothiadiazole (CID 101359101) is 4,9-bis(1,3-dithiol-2-ylidene)benzo[f][2,1,3]benzothiadiazole.
What is the SMILES notation for 4,9-bis(1,3-dithiol-2-ylidene)benzo[f][2,1,3]benzothiadiazole?
The canonical SMILES for 4,9-bis(1,3-dithiol-2-ylidene)benzo[f][2,1,3]benzothiadiazole is C1=CSC(=c2c3ccccc3c(=C3SC=CS3)c3nsnc23)S1.
What is the InChIKey of 4,9-bis(1,3-dithiol-2-ylidene)benzo[f][2,1,3]benzothiadiazole?
The InChIKey is QLUOVBVQTMJJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N2S5/c1-2-4-10-9(3-1)11(15-19-5-6-20-15)13-14(18-23-17-13)12(10)16-21-7-8-22-16/h1-8H.
What are the key properties of 4,9-bis(1,3-dithiol-2-ylidene)benzo[f][2,1,3]benzothiadiazole?
4,9-bis(1,3-dithiol-2-ylidene)benzo[f][2,1,3]benzothiadiazole has a molecular weight of 388.59 g/mol, XLogP of 4.88, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-bis(1,3-dithiol-2-ylidene)benzo[f][2,1,3]benzothiadiazole is sourced from PubChem (CID 101359101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).