1,2,3,4-tetrahydroquinoline-8-thiol

C9H11NS — CID 71358239

IUPAC1,2,3,4-tetrahydroquinoline-8-thiol
SMILESSc1cccc2c1NCCC2
InChIInChI=1S/C9H11NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10-11H,2,4,6H2
InChIKeyPBHWOBUIERAQKO-UHFFFAOYSA-N
MW165.26 g/mol
LogP2.33
Rot. Bonds

About 1,2,3,4-tetrahydroquinoline-8-thiol

1,2,3,4-tetrahydroquinoline-8-thiol (PubChem CID 71358239) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 1,2,3,4-tetrahydroquinoline-8-thiol.

Molecular Properties

Compound Name1,2,3,4-tetrahydroquinoline-8-thiol
PubChem CID71358239
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name1,2,3,4-tetrahydroquinoline-8-thiol
SMILESSc1cccc2c1NCCC2
InChIInChI=1S/C9H11NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10-11H,2,4,6H2
InChIKeyPBHWOBUIERAQKO-UHFFFAOYSA-N
XLogP2.33
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 ≤ 52.33
H-Bond Donors ≤ 52
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 1,2,3,4-tetrahydroquinoline-8-thiol?
The IUPAC name of 1,2,3,4-tetrahydroquinoline-8-thiol (CID 71358239) is 1,2,3,4-tetrahydroquinoline-8-thiol.
What is the SMILES notation for 1,2,3,4-tetrahydroquinoline-8-thiol?
The canonical SMILES for 1,2,3,4-tetrahydroquinoline-8-thiol is Sc1cccc2c1NCCC2.
What is the InChIKey of 1,2,3,4-tetrahydroquinoline-8-thiol?
The InChIKey is PBHWOBUIERAQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10-11H,2,4,6H2.
What are the key properties of 1,2,3,4-tetrahydroquinoline-8-thiol?
1,2,3,4-tetrahydroquinoline-8-thiol has a molecular weight of 165.26 g/mol, XLogP of 2.33, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydroquinoline-8-thiol is sourced from PubChem (CID 71358239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).