quinoline-5-thiol

C9H7NS — CID 135755324

IUPACquinoline-5-thiol
SMILESSc1cccc2ncccc12
InChIInChI=1S/C9H7NS/c11-9-5-1-4-8-7(9)3-2-6-10-8/h1-6,11H
InChIKeyXAXWWYIMGUQNMY-UHFFFAOYSA-N
MW161.23 g/mol
LogP2.52
Rot. Bonds

About quinoline-5-thiol

quinoline-5-thiol (PubChem CID 135755324) has the molecular formula C9H7NS and a molecular weight of 161.23 g/mol. Its IUPAC name is quinoline-5-thiol.

Molecular Properties

Compound Namequinoline-5-thiol
PubChem CID135755324
Molecular FormulaC9H7NS
Molecular Weight161.23 g/mol
Exact Mass161.03
IUPAC Namequinoline-5-thiol
SMILESSc1cccc2ncccc12
InChIInChI=1S/C9H7NS/c11-9-5-1-4-8-7(9)3-2-6-10-8/h1-6,11H
InChIKeyXAXWWYIMGUQNMY-UHFFFAOYSA-N
XLogP2.52
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 quinoline-5-thiol?
The IUPAC name of quinoline-5-thiol (CID 135755324) is quinoline-5-thiol.
What is the SMILES notation for quinoline-5-thiol?
The canonical SMILES for quinoline-5-thiol is Sc1cccc2ncccc12.
What is the InChIKey of quinoline-5-thiol?
The InChIKey is XAXWWYIMGUQNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NS/c11-9-5-1-4-8-7(9)3-2-6-10-8/h1-6,11H.
What are the key properties of quinoline-5-thiol?
quinoline-5-thiol has a molecular weight of 161.23 g/mol, XLogP of 2.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for quinoline-5-thiol is sourced from PubChem (CID 135755324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).