2-(benzotriazol-2-yl)-5-sulfanylphenol

C12H9N3OS — CID 23459194

IUPAC2-(benzotriazol-2-yl)-5-sulfanylphenol
SMILESOc1cc(S)ccc1-n1nc2ccccc2n1
InChIInChI=1S/C12H9N3OS/c16-12-7-8(17)5-6-11(12)15-13-9-3-1-2-4-10(9)14-15/h1-7,16-17H
InChIKeyIOXGOBKBQDHRQY-UHFFFAOYSA-N
MW243.29 g/mol
LogP2.41
Rot. Bonds1

About 2-(benzotriazol-2-yl)-5-sulfanylphenol

2-(benzotriazol-2-yl)-5-sulfanylphenol (PubChem CID 23459194) has the molecular formula C12H9N3OS and a molecular weight of 243.29 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-5-sulfanylphenol.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-5-sulfanylphenol
PubChem CID23459194
Molecular FormulaC12H9N3OS
Molecular Weight243.29 g/mol
Exact Mass243.05
IUPAC Name2-(benzotriazol-2-yl)-5-sulfanylphenol
SMILESOc1cc(S)ccc1-n1nc2ccccc2n1
InChIInChI=1S/C12H9N3OS/c16-12-7-8(17)5-6-11(12)15-13-9-3-1-2-4-10(9)14-15/h1-7,16-17H
InChIKeyIOXGOBKBQDHRQY-UHFFFAOYSA-N
XLogP2.41
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-(benzotriazol-2-yl)-5-sulfanylphenol?
The IUPAC name of 2-(benzotriazol-2-yl)-5-sulfanylphenol (CID 23459194) is 2-(benzotriazol-2-yl)-5-sulfanylphenol.
What is the SMILES notation for 2-(benzotriazol-2-yl)-5-sulfanylphenol?
The canonical SMILES for 2-(benzotriazol-2-yl)-5-sulfanylphenol is Oc1cc(S)ccc1-n1nc2ccccc2n1.
What is the InChIKey of 2-(benzotriazol-2-yl)-5-sulfanylphenol?
The InChIKey is IOXGOBKBQDHRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3OS/c16-12-7-8(17)5-6-11(12)15-13-9-3-1-2-4-10(9)14-15/h1-7,16-17H.
What are the key properties of 2-(benzotriazol-2-yl)-5-sulfanylphenol?
2-(benzotriazol-2-yl)-5-sulfanylphenol has a molecular weight of 243.29 g/mol, XLogP of 2.41, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)-5-sulfanylphenol is sourced from PubChem (CID 23459194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).