1,5,8,8a-tetrahydroquinoline-8-thiol

C9H11NS — CID 137454641

IUPAC1,5,8,8a-tetrahydroquinoline-8-thiol
SMILESSC1C=CCC2=CC=CNC21
InChIInChI=1S/C9H11NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-2,4-6,8-11H,3H2
InChIKeyDQJIGMXQPAPNET-UHFFFAOYSA-N
MW165.26 g/mol
LogP1.66
Rot. Bonds

About 1,5,8,8a-tetrahydroquinoline-8-thiol

1,5,8,8a-tetrahydroquinoline-8-thiol (PubChem CID 137454641) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 1,5,8,8a-tetrahydroquinoline-8-thiol.

Molecular Properties

Compound Name1,5,8,8a-tetrahydroquinoline-8-thiol
PubChem CID137454641
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name1,5,8,8a-tetrahydroquinoline-8-thiol
SMILESSC1C=CCC2=CC=CNC21
InChIInChI=1S/C9H11NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-2,4-6,8-11H,3H2
InChIKeyDQJIGMXQPAPNET-UHFFFAOYSA-N
XLogP1.66
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5,8,8a-tetrahydroquinoline-8-thiol?
The IUPAC name of 1,5,8,8a-tetrahydroquinoline-8-thiol (CID 137454641) is 1,5,8,8a-tetrahydroquinoline-8-thiol.
What is the SMILES notation for 1,5,8,8a-tetrahydroquinoline-8-thiol?
The canonical SMILES for 1,5,8,8a-tetrahydroquinoline-8-thiol is SC1C=CCC2=CC=CNC21.
What is the InChIKey of 1,5,8,8a-tetrahydroquinoline-8-thiol?
The InChIKey is DQJIGMXQPAPNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-2,4-6,8-11H,3H2.
What are the key properties of 1,5,8,8a-tetrahydroquinoline-8-thiol?
1,5,8,8a-tetrahydroquinoline-8-thiol has a molecular weight of 165.26 g/mol, XLogP of 1.66, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,8,8a-tetrahydroquinoline-8-thiol is sourced from PubChem (CID 137454641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).