[1,3]dithiolo[4,5-f][2,1,3]benzothiadiazole-6-thione

C7H2N2S4 — CID 139252397

IUPAC[1,3]dithiolo[4,5-f][2,1,3]benzothiadiazole-6-thione
SMILESS=c1sc2cc3nsnc3cc2s1
InChIInChI=1S/C7H2N2S4/c10-7-11-5-1-3-4(9-13-8-3)2-6(5)12-7/h1-2H
InChIKeyHSNHINFLSMBQFD-UHFFFAOYSA-N
MW242.38 g/mol
LogP3.70
Rot. Bonds

About [1,3]dithiolo[4,5-f][2,1,3]benzothiadiazole-6-thione

[1,3]dithiolo[4,5-f][2,1,3]benzothiadiazole-6-thione (PubChem CID 139252397) has the molecular formula C7H2N2S4 and a molecular weight of 242.38 g/mol. Its IUPAC name is [1,3]dithiolo[4,5-f][2,1,3]benzothiadiazole-6-thione.

Molecular Properties

Compound Name[1,3]dithiolo[4,5-f][2,1,3]benzothiadiazole-6-thione
PubChem CID139252397
Molecular FormulaC7H2N2S4
Molecular Weight242.38 g/mol
Exact Mass241.91
IUPAC Name[1,3]dithiolo[4,5-f][2,1,3]benzothiadiazole-6-thione
SMILESS=c1sc2cc3nsnc3cc2s1
InChIInChI=1S/C7H2N2S4/c10-7-11-5-1-3-4(9-13-8-3)2-6(5)12-7/h1-2H
InChIKeyHSNHINFLSMBQFD-UHFFFAOYSA-N
XLogP3.70
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(4-Fluorophenyl)sulfanyl-2,1,3-benzothiadiazole
CID 158170091
2,1,3-Benzothiadiazole-5,6-dithiol
CID 136186367
5-Phenylsulfanyl-2,1,3-benzothiadiazole
CID 160589447
CID 90811860
CID 90811860
[1,2,5]Thiadiazolo[3,4-f][1,3,2]benzodithiazole
CID 91804052
2,1,3-Benzothiadiazol-5-yl thiocyanate
CID 89775992
2-([1,3]Dithiolo[4,5-f][2,1,3]benzothiadiazol-6-ylidene)propanedinitrile
CID 121399019
6-[4,5-Bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][2,1,3]benzothiadiazole
CID 122214973
4-Methylsulfanyl-2,1,3-benzothiadiazole
CID 123143744
5-Methylsulfanyl-2,1,3-benzothiadiazole
CID 123344586
2,1,3-Benzothiadiazole-4,5-dithiol
CID 136068885
2,1,3-Benzothiadiazole-5-sulfinyl chloride
CID 142842280

Frequently Asked Questions

What is the IUPAC name of [1,3]dithiolo[4,5-f][2,1,3]benzothiadiazole-6-thione?
The IUPAC name of [1,3]dithiolo[4,5-f][2,1,3]benzothiadiazole-6-thione (CID 139252397) is [1,3]dithiolo[4,5-f][2,1,3]benzothiadiazole-6-thione.
What is the SMILES notation for [1,3]dithiolo[4,5-f][2,1,3]benzothiadiazole-6-thione?
The canonical SMILES for [1,3]dithiolo[4,5-f][2,1,3]benzothiadiazole-6-thione is S=c1sc2cc3nsnc3cc2s1.
What is the InChIKey of [1,3]dithiolo[4,5-f][2,1,3]benzothiadiazole-6-thione?
The InChIKey is HSNHINFLSMBQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2N2S4/c10-7-11-5-1-3-4(9-13-8-3)2-6(5)12-7/h1-2H.
What are the key properties of [1,3]dithiolo[4,5-f][2,1,3]benzothiadiazole-6-thione?
[1,3]dithiolo[4,5-f][2,1,3]benzothiadiazole-6-thione has a molecular weight of 242.38 g/mol, XLogP of 3.70, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3]dithiolo[4,5-f][2,1,3]benzothiadiazole-6-thione is sourced from PubChem (CID 139252397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).