6-hydroxy-3H-1,3-benzothiazole-2-thione

C7H5NOS2 — CID 10197960

IUPAC6-hydroxy-3H-1,3-benzothiazole-2-thione
SMILESOc1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C7H5NOS2/c9-4-1-2-5-6(3-4)11-7(10)8-5/h1-3,9H,(H,8,10)
InChIKeySZNXHOMOAFJDRV-UHFFFAOYSA-N
MW183.26 g/mol
LogP2.66
Rot. Bonds

About 6-hydroxy-3H-1,3-benzothiazole-2-thione

6-hydroxy-3H-1,3-benzothiazole-2-thione (PubChem CID 10197960) has the molecular formula C7H5NOS2 and a molecular weight of 183.26 g/mol. Its IUPAC name is 6-hydroxy-3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name6-hydroxy-3H-1,3-benzothiazole-2-thione
PubChem CID10197960
Molecular FormulaC7H5NOS2
Molecular Weight183.26 g/mol
Exact Mass182.98
IUPAC Name6-hydroxy-3H-1,3-benzothiazole-2-thione
SMILESOc1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C7H5NOS2/c9-4-1-2-5-6(3-4)11-7(10)8-5/h1-3,9H,(H,8,10)
InChIKeySZNXHOMOAFJDRV-UHFFFAOYSA-N
XLogP2.66
TPSA36.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.26
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3H-1,3-benzothiazole-2-thione?
The IUPAC name of 6-hydroxy-3H-1,3-benzothiazole-2-thione (CID 10197960) is 6-hydroxy-3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for 6-hydroxy-3H-1,3-benzothiazole-2-thione?
The canonical SMILES for 6-hydroxy-3H-1,3-benzothiazole-2-thione is Oc1ccc2[nH]c(=S)sc2c1.
What is the InChIKey of 6-hydroxy-3H-1,3-benzothiazole-2-thione?
The InChIKey is SZNXHOMOAFJDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NOS2/c9-4-1-2-5-6(3-4)11-7(10)8-5/h1-3,9H,(H,8,10).
What are the key properties of 6-hydroxy-3H-1,3-benzothiazole-2-thione?
6-hydroxy-3H-1,3-benzothiazole-2-thione has a molecular weight of 183.26 g/mol, XLogP of 2.66, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 10197960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).