1,3-benzothiazole-5-thiol

C7H5NS2 — CID 14944486

IUPAC1,3-benzothiazole-5-thiol
SMILESSc1ccc2scnc2c1
InChIInChI=1S/C7H5NS2/c9-5-1-2-7-6(3-5)8-4-10-7/h1-4,9H
InChIKeyZUHRGSQCGNLZFH-UHFFFAOYSA-N
MW167.26 g/mol
LogP2.59
Rot. Bonds

About 1,3-benzothiazole-5-thiol

1,3-benzothiazole-5-thiol (PubChem CID 14944486) has the molecular formula C7H5NS2 and a molecular weight of 167.26 g/mol. Its IUPAC name is 1,3-benzothiazole-5-thiol.

Molecular Properties

Compound Name1,3-benzothiazole-5-thiol
PubChem CID14944486
Molecular FormulaC7H5NS2
Molecular Weight167.26 g/mol
Exact Mass166.99
IUPAC Name1,3-benzothiazole-5-thiol
SMILESSc1ccc2scnc2c1
InChIInChI=1S/C7H5NS2/c9-5-1-2-7-6(3-5)8-4-10-7/h1-4,9H
InChIKeyZUHRGSQCGNLZFH-UHFFFAOYSA-N
XLogP2.59
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1,3-benzothiazole-5-thiol?
The IUPAC name of 1,3-benzothiazole-5-thiol (CID 14944486) is 1,3-benzothiazole-5-thiol.
What is the SMILES notation for 1,3-benzothiazole-5-thiol?
The canonical SMILES for 1,3-benzothiazole-5-thiol is Sc1ccc2scnc2c1.
What is the InChIKey of 1,3-benzothiazole-5-thiol?
The InChIKey is ZUHRGSQCGNLZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS2/c9-5-1-2-7-6(3-5)8-4-10-7/h1-4,9H.
What are the key properties of 1,3-benzothiazole-5-thiol?
1,3-benzothiazole-5-thiol has a molecular weight of 167.26 g/mol, XLogP of 2.59, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole-5-thiol is sourced from PubChem (CID 14944486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).