1,7a-dihydro-2,1,3-benzothiadiazole

C6H6N2S — CID 58695996

IUPAC1,7a-dihydro-2,1,3-benzothiadiazole
SMILESC1=CC2=NSNC2C=C1
InChIInChI=1S/C6H6N2S/c1-2-4-6-5(3-1)7-9-8-6/h1-5,7H
InChIKeyONECSLWPHJOFLY-UHFFFAOYSA-N
MW138.19 g/mol
LogP1.09
Rot. Bonds

About 1,7a-dihydro-2,1,3-benzothiadiazole

1,7a-dihydro-2,1,3-benzothiadiazole (PubChem CID 58695996) has the molecular formula C6H6N2S and a molecular weight of 138.19 g/mol. Its IUPAC name is 1,7a-dihydro-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name1,7a-dihydro-2,1,3-benzothiadiazole
PubChem CID58695996
Molecular FormulaC6H6N2S
Molecular Weight138.19 g/mol
Exact Mass138.03
IUPAC Name1,7a-dihydro-2,1,3-benzothiadiazole
SMILESC1=CC2=NSNC2C=C1
InChIInChI=1S/C6H6N2S/c1-2-4-6-5(3-1)7-9-8-6/h1-5,7H
InChIKeyONECSLWPHJOFLY-UHFFFAOYSA-N
XLogP1.09
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.19
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,7a-dihydro-2,1,3-benzothiadiazole?
The IUPAC name of 1,7a-dihydro-2,1,3-benzothiadiazole (CID 58695996) is 1,7a-dihydro-2,1,3-benzothiadiazole.
What is the SMILES notation for 1,7a-dihydro-2,1,3-benzothiadiazole?
The canonical SMILES for 1,7a-dihydro-2,1,3-benzothiadiazole is C1=CC2=NSNC2C=C1.
What is the InChIKey of 1,7a-dihydro-2,1,3-benzothiadiazole?
The InChIKey is ONECSLWPHJOFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2S/c1-2-4-6-5(3-1)7-9-8-6/h1-5,7H.
What are the key properties of 1,7a-dihydro-2,1,3-benzothiadiazole?
1,7a-dihydro-2,1,3-benzothiadiazole has a molecular weight of 138.19 g/mol, XLogP of 1.09, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7a-dihydro-2,1,3-benzothiadiazole is sourced from PubChem (CID 58695996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).