1,2,3-benzothiadiazole-4-thiol

C6H4N2S2 — CID 135524836

IUPAC1,2,3-benzothiadiazole-4-thiol
SMILESSc1cccc2snnc12
InChIInChI=1S/C6H4N2S2/c9-4-2-1-3-5-6(4)7-8-10-5/h1-3,9H
InChIKeyQQWOBTZNLVCPMY-UHFFFAOYSA-N
MW168.25 g/mol
LogP1.98
Rot. Bonds

About 1,2,3-benzothiadiazole-4-thiol

1,2,3-benzothiadiazole-4-thiol (PubChem CID 135524836) has the molecular formula C6H4N2S2 and a molecular weight of 168.25 g/mol. Its IUPAC name is 1,2,3-benzothiadiazole-4-thiol.

Molecular Properties

Compound Name1,2,3-benzothiadiazole-4-thiol
PubChem CID135524836
Molecular FormulaC6H4N2S2
Molecular Weight168.25 g/mol
Exact Mass167.98
IUPAC Name1,2,3-benzothiadiazole-4-thiol
SMILESSc1cccc2snnc12
InChIInChI=1S/C6H4N2S2/c9-4-2-1-3-5-6(4)7-8-10-5/h1-3,9H
InChIKeyQQWOBTZNLVCPMY-UHFFFAOYSA-N
XLogP1.98
TPSA25.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.25
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-benzothiadiazole-4-thiol?
The IUPAC name of 1,2,3-benzothiadiazole-4-thiol (CID 135524836) is 1,2,3-benzothiadiazole-4-thiol.
What is the SMILES notation for 1,2,3-benzothiadiazole-4-thiol?
The canonical SMILES for 1,2,3-benzothiadiazole-4-thiol is Sc1cccc2snnc12.
What is the InChIKey of 1,2,3-benzothiadiazole-4-thiol?
The InChIKey is QQWOBTZNLVCPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2S2/c9-4-2-1-3-5-6(4)7-8-10-5/h1-3,9H.
What are the key properties of 1,2,3-benzothiadiazole-4-thiol?
1,2,3-benzothiadiazole-4-thiol has a molecular weight of 168.25 g/mol, XLogP of 1.98, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-benzothiadiazole-4-thiol is sourced from PubChem (CID 135524836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).