3,4-dihydro-2H-1,2,3-benzothiadiazine-4-carbaldehyde

C8H8N2OS — CID 174519711

IUPAC3,4-dihydro-2H-1,2,3-benzothiadiazine-4-carbaldehyde
SMILESO=CC1NNSc2ccccc21
InChIInChI=1S/C8H8N2OS/c11-5-7-6-3-1-2-4-8(6)12-10-9-7/h1-5,7,9-10H
InChIKeyWPKNZAFHZKDWBQ-UHFFFAOYSA-N
MW180.23 g/mol
LogP1.04
Rot. Bonds1

About 3,4-dihydro-2H-1,2,3-benzothiadiazine-4-carbaldehyde

3,4-dihydro-2H-1,2,3-benzothiadiazine-4-carbaldehyde (PubChem CID 174519711) has the molecular formula C8H8N2OS and a molecular weight of 180.23 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,2,3-benzothiadiazine-4-carbaldehyde.

Molecular Properties

Compound Name3,4-dihydro-2H-1,2,3-benzothiadiazine-4-carbaldehyde
PubChem CID174519711
Molecular FormulaC8H8N2OS
Molecular Weight180.23 g/mol
Exact Mass180.04
IUPAC Name3,4-dihydro-2H-1,2,3-benzothiadiazine-4-carbaldehyde
SMILESO=CC1NNSc2ccccc21
InChIInChI=1S/C8H8N2OS/c11-5-7-6-3-1-2-4-8(6)12-10-9-7/h1-5,7,9-10H
InChIKeyWPKNZAFHZKDWBQ-UHFFFAOYSA-N
XLogP1.04
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,2,3-benzothiadiazine-4-carbaldehyde?
The IUPAC name of 3,4-dihydro-2H-1,2,3-benzothiadiazine-4-carbaldehyde (CID 174519711) is 3,4-dihydro-2H-1,2,3-benzothiadiazine-4-carbaldehyde.
What is the SMILES notation for 3,4-dihydro-2H-1,2,3-benzothiadiazine-4-carbaldehyde?
The canonical SMILES for 3,4-dihydro-2H-1,2,3-benzothiadiazine-4-carbaldehyde is O=CC1NNSc2ccccc21.
What is the InChIKey of 3,4-dihydro-2H-1,2,3-benzothiadiazine-4-carbaldehyde?
The InChIKey is WPKNZAFHZKDWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2OS/c11-5-7-6-3-1-2-4-8(6)12-10-9-7/h1-5,7,9-10H.
What are the key properties of 3,4-dihydro-2H-1,2,3-benzothiadiazine-4-carbaldehyde?
3,4-dihydro-2H-1,2,3-benzothiadiazine-4-carbaldehyde has a molecular weight of 180.23 g/mol, XLogP of 1.04, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,2,3-benzothiadiazine-4-carbaldehyde is sourced from PubChem (CID 174519711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).