2-sulfanylbenzotriazole-4-thiol

C6H5N3S2 — CID 154241998

IUPAC2-sulfanylbenzotriazole-4-thiol
SMILESSc1cccc2nn(S)nc12
InChIInChI=1S/C6H5N3S2/c10-5-3-1-2-4-6(5)8-9(11)7-4/h1-3,10-11H
InChIKeyAXVWSVVAGIGYDN-UHFFFAOYSA-N
MW183.26 g/mol
LogP1.41
Rot. Bonds

About 2-sulfanylbenzotriazole-4-thiol

2-sulfanylbenzotriazole-4-thiol (PubChem CID 154241998) has the molecular formula C6H5N3S2 and a molecular weight of 183.26 g/mol. Its IUPAC name is 2-sulfanylbenzotriazole-4-thiol.

Molecular Properties

Compound Name2-sulfanylbenzotriazole-4-thiol
PubChem CID154241998
Molecular FormulaC6H5N3S2
Molecular Weight183.26 g/mol
Exact Mass182.99
IUPAC Name2-sulfanylbenzotriazole-4-thiol
SMILESSc1cccc2nn(S)nc12
InChIInChI=1S/C6H5N3S2/c10-5-3-1-2-4-6(5)8-9(11)7-4/h1-3,10-11H
InChIKeyAXVWSVVAGIGYDN-UHFFFAOYSA-N
XLogP1.41
TPSA30.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.26
LogP ≤ 51.41
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-sulfanylbenzotriazole-4-thiol?
The IUPAC name of 2-sulfanylbenzotriazole-4-thiol (CID 154241998) is 2-sulfanylbenzotriazole-4-thiol.
What is the SMILES notation for 2-sulfanylbenzotriazole-4-thiol?
The canonical SMILES for 2-sulfanylbenzotriazole-4-thiol is Sc1cccc2nn(S)nc12.
What is the InChIKey of 2-sulfanylbenzotriazole-4-thiol?
The InChIKey is AXVWSVVAGIGYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3S2/c10-5-3-1-2-4-6(5)8-9(11)7-4/h1-3,10-11H.
What are the key properties of 2-sulfanylbenzotriazole-4-thiol?
2-sulfanylbenzotriazole-4-thiol has a molecular weight of 183.26 g/mol, XLogP of 1.41, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylbenzotriazole-4-thiol is sourced from PubChem (CID 154241998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).