2-([1,3]dithiolo[4,5-f][2,1,3]benzothiadiazol-6-ylidene)propanedinitrile

C10H2N4S3 — CID 121399019

IUPAC2-([1,3]dithiolo[4,5-f][2,1,3]benzothiadiazol-6-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1Sc2cc3nsnc3cc2S1
InChIInChI=1S/C10H2N4S3/c11-3-5(4-12)10-15-8-1-6-7(14-17-13-6)2-9(8)16-10/h1-2H
InChIKeyUQLOOYVNMVDQHK-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.15
Rot. Bonds

About 2-([1,3]dithiolo[4,5-f][2,1,3]benzothiadiazol-6-ylidene)propanedinitrile

2-([1,3]dithiolo[4,5-f][2,1,3]benzothiadiazol-6-ylidene)propanedinitrile (PubChem CID 121399019) has the molecular formula C10H2N4S3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-([1,3]dithiolo[4,5-f][2,1,3]benzothiadiazol-6-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-([1,3]dithiolo[4,5-f][2,1,3]benzothiadiazol-6-ylidene)propanedinitrile
PubChem CID121399019
Molecular FormulaC10H2N4S3
Molecular Weight274.36 g/mol
Exact Mass273.94
IUPAC Name2-([1,3]dithiolo[4,5-f][2,1,3]benzothiadiazol-6-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1Sc2cc3nsnc3cc2S1
InChIInChI=1S/C10H2N4S3/c11-3-5(4-12)10-15-8-1-6-7(14-17-13-6)2-9(8)16-10/h1-2H
InChIKeyUQLOOYVNMVDQHK-UHFFFAOYSA-N
XLogP3.15
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_D(3)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-([1,3]dithiolo[4,5-f][2,1,3]benzothiadiazol-6-ylidene)propanedinitrile?
The IUPAC name of 2-([1,3]dithiolo[4,5-f][2,1,3]benzothiadiazol-6-ylidene)propanedinitrile (CID 121399019) is 2-([1,3]dithiolo[4,5-f][2,1,3]benzothiadiazol-6-ylidene)propanedinitrile.
What is the SMILES notation for 2-([1,3]dithiolo[4,5-f][2,1,3]benzothiadiazol-6-ylidene)propanedinitrile?
The canonical SMILES for 2-([1,3]dithiolo[4,5-f][2,1,3]benzothiadiazol-6-ylidene)propanedinitrile is N#CC(C#N)=C1Sc2cc3nsnc3cc2S1.
What is the InChIKey of 2-([1,3]dithiolo[4,5-f][2,1,3]benzothiadiazol-6-ylidene)propanedinitrile?
The InChIKey is UQLOOYVNMVDQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H2N4S3/c11-3-5(4-12)10-15-8-1-6-7(14-17-13-6)2-9(8)16-10/h1-2H.
What are the key properties of 2-([1,3]dithiolo[4,5-f][2,1,3]benzothiadiazol-6-ylidene)propanedinitrile?
2-([1,3]dithiolo[4,5-f][2,1,3]benzothiadiazol-6-ylidene)propanedinitrile has a molecular weight of 274.36 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1,3]dithiolo[4,5-f][2,1,3]benzothiadiazol-6-ylidene)propanedinitrile is sourced from PubChem (CID 121399019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).