3,4,4a,8a-tetrahydro-1H-quinoline-2-thione

C9H11NS — CID 54246818

IUPAC3,4,4a,8a-tetrahydro-1H-quinoline-2-thione
SMILESS=C1CCC2C=CC=CC2N1
InChIInChI=1S/C9H11NS/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-4,7-8H,5-6H2,(H,10,11)
InChIKeyQTVMOUJPAXFVBN-UHFFFAOYSA-N
MW165.26 g/mol
LogP1.81
Rot. Bonds

About 3,4,4a,8a-tetrahydro-1H-quinoline-2-thione

3,4,4a,8a-tetrahydro-1H-quinoline-2-thione (PubChem CID 54246818) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 3,4,4a,8a-tetrahydro-1H-quinoline-2-thione.

Molecular Properties

Compound Name3,4,4a,8a-tetrahydro-1H-quinoline-2-thione
PubChem CID54246818
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name3,4,4a,8a-tetrahydro-1H-quinoline-2-thione
SMILESS=C1CCC2C=CC=CC2N1
InChIInChI=1S/C9H11NS/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-4,7-8H,5-6H2,(H,10,11)
InChIKeyQTVMOUJPAXFVBN-UHFFFAOYSA-N
XLogP1.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,8a-tetrahydro-1H-quinoline-2-thione?
The IUPAC name of 3,4,4a,8a-tetrahydro-1H-quinoline-2-thione (CID 54246818) is 3,4,4a,8a-tetrahydro-1H-quinoline-2-thione.
What is the SMILES notation for 3,4,4a,8a-tetrahydro-1H-quinoline-2-thione?
The canonical SMILES for 3,4,4a,8a-tetrahydro-1H-quinoline-2-thione is S=C1CCC2C=CC=CC2N1.
What is the InChIKey of 3,4,4a,8a-tetrahydro-1H-quinoline-2-thione?
The InChIKey is QTVMOUJPAXFVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-4,7-8H,5-6H2,(H,10,11).
What are the key properties of 3,4,4a,8a-tetrahydro-1H-quinoline-2-thione?
3,4,4a,8a-tetrahydro-1H-quinoline-2-thione has a molecular weight of 165.26 g/mol, XLogP of 1.81, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,8a-tetrahydro-1H-quinoline-2-thione is sourced from PubChem (CID 54246818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).