3a,5,6,7-tetrahydro-3H-cyclopenta[f][2,1,3]benzothiadiazole

C9H10N2S — CID 70250662

IUPAC3a,5,6,7-tetrahydro-3H-cyclopenta[f][2,1,3]benzothiadiazole
SMILESC1=C2CCCC2=CC2NSN=C12
InChIInChI=1S/C9H10N2S/c1-2-6-4-8-9(11-12-10-8)5-7(6)3-1/h4-5,8,10H,1-3H2
InChIKeyFPGQOLBVUFCEGD-UHFFFAOYSA-N
MW178.26 g/mol
LogP2.01
Rot. Bonds

About 3a,5,6,7-tetrahydro-3H-cyclopenta[f][2,1,3]benzothiadiazole

3a,5,6,7-tetrahydro-3H-cyclopenta[f][2,1,3]benzothiadiazole (PubChem CID 70250662) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 3a,5,6,7-tetrahydro-3H-cyclopenta[f][2,1,3]benzothiadiazole.

Molecular Properties

Compound Name3a,5,6,7-tetrahydro-3H-cyclopenta[f][2,1,3]benzothiadiazole
PubChem CID70250662
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Name3a,5,6,7-tetrahydro-3H-cyclopenta[f][2,1,3]benzothiadiazole
SMILESC1=C2CCCC2=CC2NSN=C12
InChIInChI=1S/C9H10N2S/c1-2-6-4-8-9(11-12-10-8)5-7(6)3-1/h4-5,8,10H,1-3H2
InChIKeyFPGQOLBVUFCEGD-UHFFFAOYSA-N
XLogP2.01
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3a,5,6,7-tetrahydro-3H-cyclopenta[f][2,1,3]benzothiadiazole 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 3a,5,6,7-tetrahydro-3H-cyclopenta[f][2,1,3]benzothiadiazole?
The IUPAC name of 3a,5,6,7-tetrahydro-3H-cyclopenta[f][2,1,3]benzothiadiazole (CID 70250662) is 3a,5,6,7-tetrahydro-3H-cyclopenta[f][2,1,3]benzothiadiazole.
What is the SMILES notation for 3a,5,6,7-tetrahydro-3H-cyclopenta[f][2,1,3]benzothiadiazole?
The canonical SMILES for 3a,5,6,7-tetrahydro-3H-cyclopenta[f][2,1,3]benzothiadiazole is C1=C2CCCC2=CC2NSN=C12.
What is the InChIKey of 3a,5,6,7-tetrahydro-3H-cyclopenta[f][2,1,3]benzothiadiazole?
The InChIKey is FPGQOLBVUFCEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S/c1-2-6-4-8-9(11-12-10-8)5-7(6)3-1/h4-5,8,10H,1-3H2.
What are the key properties of 3a,5,6,7-tetrahydro-3H-cyclopenta[f][2,1,3]benzothiadiazole?
3a,5,6,7-tetrahydro-3H-cyclopenta[f][2,1,3]benzothiadiazole has a molecular weight of 178.26 g/mol, XLogP of 2.01, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,5,6,7-tetrahydro-3H-cyclopenta[f][2,1,3]benzothiadiazole is sourced from PubChem (CID 70250662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).