2-chloro-5,6,7,8-tetrahydroquinoline-8-thiol

C9H10ClNS — CID 88997258

IUPAC2-chloro-5,6,7,8-tetrahydroquinoline-8-thiol
SMILESSC1CCCc2ccc(Cl)nc21
InChIInChI=1S/C9H10ClNS/c10-8-5-4-6-2-1-3-7(12)9(6)11-8/h4-5,7,12H,1-3H2
InChIKeyWVGQBLKIOAGKEK-UHFFFAOYSA-N
MW199.71 g/mol
LogP3.04
Rot. Bonds

About 2-chloro-5,6,7,8-tetrahydroquinoline-8-thiol

2-chloro-5,6,7,8-tetrahydroquinoline-8-thiol (PubChem CID 88997258) has the molecular formula C9H10ClNS and a molecular weight of 199.71 g/mol. Its IUPAC name is 2-chloro-5,6,7,8-tetrahydroquinoline-8-thiol.

Molecular Properties

Compound Name2-chloro-5,6,7,8-tetrahydroquinoline-8-thiol
PubChem CID88997258
Molecular FormulaC9H10ClNS
Molecular Weight199.71 g/mol
Exact Mass199.02
IUPAC Name2-chloro-5,6,7,8-tetrahydroquinoline-8-thiol
SMILESSC1CCCc2ccc(Cl)nc21
InChIInChI=1S/C9H10ClNS/c10-8-5-4-6-2-1-3-7(12)9(6)11-8/h4-5,7,12H,1-3H2
InChIKeyWVGQBLKIOAGKEK-UHFFFAOYSA-N
XLogP3.04
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.71
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5,6,7,8-tetrahydroquinoline-8-thiol?
The IUPAC name of 2-chloro-5,6,7,8-tetrahydroquinoline-8-thiol (CID 88997258) is 2-chloro-5,6,7,8-tetrahydroquinoline-8-thiol.
What is the SMILES notation for 2-chloro-5,6,7,8-tetrahydroquinoline-8-thiol?
The canonical SMILES for 2-chloro-5,6,7,8-tetrahydroquinoline-8-thiol is SC1CCCc2ccc(Cl)nc21.
What is the InChIKey of 2-chloro-5,6,7,8-tetrahydroquinoline-8-thiol?
The InChIKey is WVGQBLKIOAGKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNS/c10-8-5-4-6-2-1-3-7(12)9(6)11-8/h4-5,7,12H,1-3H2.
What are the key properties of 2-chloro-5,6,7,8-tetrahydroquinoline-8-thiol?
2-chloro-5,6,7,8-tetrahydroquinoline-8-thiol has a molecular weight of 199.71 g/mol, XLogP of 3.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5,6,7,8-tetrahydroquinoline-8-thiol is sourced from PubChem (CID 88997258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).