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

C7H8N2S — CID 89180143

IUPAC5-methyl-3a,7a-dihydro-1,2,3-benzothiadiazole
SMILESCC1=CC2N=NSC2C=C1
InChIInChI=1S/C7H8N2S/c1-5-2-3-7-6(4-5)8-9-10-7/h2-4,6-7H,1H3
InChIKeyOFQPVUQJGGSLEK-UHFFFAOYSA-N
MW152.22 g/mol
LogP2.35
Rot. Bonds

About 5-methyl-3a,7a-dihydro-1,2,3-benzothiadiazole

5-methyl-3a,7a-dihydro-1,2,3-benzothiadiazole (PubChem CID 89180143) has the molecular formula C7H8N2S and a molecular weight of 152.22 g/mol. Its IUPAC name is 5-methyl-3a,7a-dihydro-1,2,3-benzothiadiazole.

Molecular Properties

Compound Name5-methyl-3a,7a-dihydro-1,2,3-benzothiadiazole
PubChem CID89180143
Molecular FormulaC7H8N2S
Molecular Weight152.22 g/mol
Exact Mass152.04
IUPAC Name5-methyl-3a,7a-dihydro-1,2,3-benzothiadiazole
SMILESCC1=CC2N=NSC2C=C1
InChIInChI=1S/C7H8N2S/c1-5-2-3-7-6(4-5)8-9-10-7/h2-4,6-7H,1H3
InChIKeyOFQPVUQJGGSLEK-UHFFFAOYSA-N
XLogP2.35
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.22
LogP ≤ 52.35
H-Bond Donors ≤ 50
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 5-methyl-3a,7a-dihydro-1,2,3-benzothiadiazole?
The IUPAC name of 5-methyl-3a,7a-dihydro-1,2,3-benzothiadiazole (CID 89180143) is 5-methyl-3a,7a-dihydro-1,2,3-benzothiadiazole.
What is the SMILES notation for 5-methyl-3a,7a-dihydro-1,2,3-benzothiadiazole?
The canonical SMILES for 5-methyl-3a,7a-dihydro-1,2,3-benzothiadiazole is CC1=CC2N=NSC2C=C1.
What is the InChIKey of 5-methyl-3a,7a-dihydro-1,2,3-benzothiadiazole?
The InChIKey is OFQPVUQJGGSLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2S/c1-5-2-3-7-6(4-5)8-9-10-7/h2-4,6-7H,1H3.
What are the key properties of 5-methyl-3a,7a-dihydro-1,2,3-benzothiadiazole?
5-methyl-3a,7a-dihydro-1,2,3-benzothiadiazole has a molecular weight of 152.22 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3a,7a-dihydro-1,2,3-benzothiadiazole is sourced from PubChem (CID 89180143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).