1,2,3,4-tetrahydroisoquinoline-7-thiol;hydrochloride

C9H12ClNS — CID 23336523

IUPAC1,2,3,4-tetrahydroisoquinoline-7-thiol;hydrochloride
SMILESCl.Sc1ccc2c(c1)CNCC2
InChIInChI=1S/C9H11NS.ClH/c11-9-2-1-7-3-4-10-6-8(7)5-9;/h1-2,5,10-11H,3-4,6H2;1H
InChIKeySYIFADWEEZRDEH-UHFFFAOYSA-N
MW201.72 g/mol
LogP2.04
Rot. Bonds

About 1,2,3,4-tetrahydroisoquinoline-7-thiol;hydrochloride

1,2,3,4-tetrahydroisoquinoline-7-thiol;hydrochloride (PubChem CID 23336523) has the molecular formula C9H12ClNS and a molecular weight of 201.72 g/mol. Its IUPAC name is 1,2,3,4-tetrahydroisoquinoline-7-thiol;hydrochloride.

Molecular Properties

Compound Name1,2,3,4-tetrahydroisoquinoline-7-thiol;hydrochloride
PubChem CID23336523
Molecular FormulaC9H12ClNS
Molecular Weight201.72 g/mol
Exact Mass201.04
IUPAC Name1,2,3,4-tetrahydroisoquinoline-7-thiol;hydrochloride
SMILESCl.Sc1ccc2c(c1)CNCC2
InChIInChI=1S/C9H11NS.ClH/c11-9-2-1-7-3-4-10-6-8(7)5-9;/h1-2,5,10-11H,3-4,6H2;1H
InChIKeySYIFADWEEZRDEH-UHFFFAOYSA-N
XLogP2.04
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.72
LogP ≤ 52.04
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-tetrahydroisoquinoline-7-thiol;hydrochloride?
The IUPAC name of 1,2,3,4-tetrahydroisoquinoline-7-thiol;hydrochloride (CID 23336523) is 1,2,3,4-tetrahydroisoquinoline-7-thiol;hydrochloride.
What is the SMILES notation for 1,2,3,4-tetrahydroisoquinoline-7-thiol;hydrochloride?
The canonical SMILES for 1,2,3,4-tetrahydroisoquinoline-7-thiol;hydrochloride is Cl.Sc1ccc2c(c1)CNCC2.
What is the InChIKey of 1,2,3,4-tetrahydroisoquinoline-7-thiol;hydrochloride?
The InChIKey is SYIFADWEEZRDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS.ClH/c11-9-2-1-7-3-4-10-6-8(7)5-9;/h1-2,5,10-11H,3-4,6H2;1H.
What are the key properties of 1,2,3,4-tetrahydroisoquinoline-7-thiol;hydrochloride?
1,2,3,4-tetrahydroisoquinoline-7-thiol;hydrochloride has a molecular weight of 201.72 g/mol, XLogP of 2.04, 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-tetrahydroisoquinoline-7-thiol;hydrochloride is sourced from PubChem (CID 23336523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).