1,2,3-benzothiadiazole-7-carbothioic S-acid;hydrochloride

C7H5ClN2OS2 — CID 121295156

IUPAC1,2,3-benzothiadiazole-7-carbothioic S-acid;hydrochloride
SMILESCl.O=C(S)c1cccc2nnsc12
InChIInChI=1S/C7H4N2OS2.ClH/c10-7(11)4-2-1-3-5-6(4)12-9-8-5;/h1-3H,(H,10,11);1H
InChIKeyYAKKREWTQBPFGJ-UHFFFAOYSA-N
MW232.72 g/mol
LogP2.18
Rot. Bonds1

About 1,2,3-benzothiadiazole-7-carbothioic S-acid;hydrochloride

1,2,3-benzothiadiazole-7-carbothioic S-acid;hydrochloride (PubChem CID 121295156) has the molecular formula C7H5ClN2OS2 and a molecular weight of 232.72 g/mol. Its IUPAC name is 1,2,3-benzothiadiazole-7-carbothioic S-acid;hydrochloride.

Molecular Properties

Compound Name1,2,3-benzothiadiazole-7-carbothioic S-acid;hydrochloride
PubChem CID121295156
Molecular FormulaC7H5ClN2OS2
Molecular Weight232.72 g/mol
Exact Mass231.95
IUPAC Name1,2,3-benzothiadiazole-7-carbothioic S-acid;hydrochloride
SMILESCl.O=C(S)c1cccc2nnsc12
InChIInChI=1S/C7H4N2OS2.ClH/c10-7(11)4-2-1-3-5-6(4)12-9-8-5;/h1-3H,(H,10,11);1H
InChIKeyYAKKREWTQBPFGJ-UHFFFAOYSA-N
XLogP2.18
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.72
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-benzothiadiazole-7-carbothioic S-acid;hydrochloride?
The IUPAC name of 1,2,3-benzothiadiazole-7-carbothioic S-acid;hydrochloride (CID 121295156) is 1,2,3-benzothiadiazole-7-carbothioic S-acid;hydrochloride.
What is the SMILES notation for 1,2,3-benzothiadiazole-7-carbothioic S-acid;hydrochloride?
The canonical SMILES for 1,2,3-benzothiadiazole-7-carbothioic S-acid;hydrochloride is Cl.O=C(S)c1cccc2nnsc12.
What is the InChIKey of 1,2,3-benzothiadiazole-7-carbothioic S-acid;hydrochloride?
The InChIKey is YAKKREWTQBPFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2OS2.ClH/c10-7(11)4-2-1-3-5-6(4)12-9-8-5;/h1-3H,(H,10,11);1H.
What are the key properties of 1,2,3-benzothiadiazole-7-carbothioic S-acid;hydrochloride?
1,2,3-benzothiadiazole-7-carbothioic S-acid;hydrochloride has a molecular weight of 232.72 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-benzothiadiazole-7-carbothioic S-acid;hydrochloride is sourced from PubChem (CID 121295156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).