5,6-dichloro-1,2,3,4-tetrahydroquinoline-4-thiol

C9H9Cl2NS — CID 130820585

IUPAC5,6-dichloro-1,2,3,4-tetrahydroquinoline-4-thiol
SMILESSC1CCNc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C9H9Cl2NS/c10-5-1-2-6-8(9(5)11)7(13)3-4-12-6/h1-2,7,12-13H,3-4H2
InChIKeyURPTWWGSEXHMQX-UHFFFAOYSA-N
MW234.15 g/mol
LogP3.78
Rot. Bonds

About 5,6-dichloro-1,2,3,4-tetrahydroquinoline-4-thiol

5,6-dichloro-1,2,3,4-tetrahydroquinoline-4-thiol (PubChem CID 130820585) has the molecular formula C9H9Cl2NS and a molecular weight of 234.15 g/mol. Its IUPAC name is 5,6-dichloro-1,2,3,4-tetrahydroquinoline-4-thiol.

Molecular Properties

Compound Name5,6-dichloro-1,2,3,4-tetrahydroquinoline-4-thiol
PubChem CID130820585
Molecular FormulaC9H9Cl2NS
Molecular Weight234.15 g/mol
Exact Mass232.98
IUPAC Name5,6-dichloro-1,2,3,4-tetrahydroquinoline-4-thiol
SMILESSC1CCNc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C9H9Cl2NS/c10-5-1-2-6-8(9(5)11)7(13)3-4-12-6/h1-2,7,12-13H,3-4H2
InChIKeyURPTWWGSEXHMQX-UHFFFAOYSA-N
XLogP3.78
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.15
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7,8-dichloro-6-methyl-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine
CID 12850677
6-bromo-5-chloro-1,2,3,4-tetrahydroquinolin-4-amine
CID 130935491
4-bromo-5-chloro-6-fluoro-1,2,3,4-tetrahydroquinoline
CID 130934699
(2S)-2-(2,3,6-trichlorophenyl)pyrrolidine
CID 130622124
(2R)-2-(2,3,6-trichlorophenyl)pyrrolidine;hydrochloride
CID 171196089
7-iodo-1,2,3,4-tetrahydroquinoline-4-thiol
CID 130951463
5-chloro-N-cyclobutyl-1,2,3,4-tetrahydroquinolin-4-amine
CID 105498687
(2R)-2-(2,3,6-trichlorophenyl)piperazine
CID 171194626
4-bromo-5,7-dichloro-1,2,3,4-tetrahydroquinoline
CID 130952502
(2R)-2-(2,3,6-trichlorophenyl)piperazine;hydrochloride
CID 171194627
5-chloro-8-methyl-3,4-dihydro-2H-chromene-4-thiol
CID 130774940
(4R)-4-(2,3,6-trichlorophenyl)-1,3-oxazolidin-2-one
CID 171184657

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-1,2,3,4-tetrahydroquinoline-4-thiol?
The IUPAC name of 5,6-dichloro-1,2,3,4-tetrahydroquinoline-4-thiol (CID 130820585) is 5,6-dichloro-1,2,3,4-tetrahydroquinoline-4-thiol.
What is the SMILES notation for 5,6-dichloro-1,2,3,4-tetrahydroquinoline-4-thiol?
The canonical SMILES for 5,6-dichloro-1,2,3,4-tetrahydroquinoline-4-thiol is SC1CCNc2ccc(Cl)c(Cl)c21.
What is the InChIKey of 5,6-dichloro-1,2,3,4-tetrahydroquinoline-4-thiol?
The InChIKey is URPTWWGSEXHMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NS/c10-5-1-2-6-8(9(5)11)7(13)3-4-12-6/h1-2,7,12-13H,3-4H2.
What are the key properties of 5,6-dichloro-1,2,3,4-tetrahydroquinoline-4-thiol?
5,6-dichloro-1,2,3,4-tetrahydroquinoline-4-thiol has a molecular weight of 234.15 g/mol, XLogP of 3.78, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-1,2,3,4-tetrahydroquinoline-4-thiol is sourced from PubChem (CID 130820585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).