3-benzylquinoline-2-thiolate

C16H12NS- — CID 7383405

IUPAC3-benzylquinoline-2-thiolate
SMILES[S-]c1nc2ccccc2cc1Cc1ccccc1
InChIInChI=1S/C16H13NS/c18-16-14(10-12-6-2-1-3-7-12)11-13-8-4-5-9-15(13)17-16/h1-9,11H,10H2,(H,17,18)/p-1
InChIKeyKMFZCDXUPXIHSE-UHFFFAOYSA-M
MW250.35 g/mol
LogP3.73
Rot. Bonds2

About 3-benzylquinoline-2-thiolate

3-benzylquinoline-2-thiolate (PubChem CID 7383405) has the molecular formula C16H12NS- and a molecular weight of 250.35 g/mol. Its IUPAC name is 3-benzylquinoline-2-thiolate.

Molecular Properties

Compound Name3-benzylquinoline-2-thiolate
PubChem CID7383405
Molecular FormulaC16H12NS-
Molecular Weight250.35 g/mol
Exact Mass250.07
IUPAC Name3-benzylquinoline-2-thiolate
SMILES[S-]c1nc2ccccc2cc1Cc1ccccc1
InChIInChI=1S/C16H13NS/c18-16-14(10-12-6-2-1-3-7-12)11-13-8-4-5-9-15(13)17-16/h1-9,11H,10H2,(H,17,18)/p-1
InChIKeyKMFZCDXUPXIHSE-UHFFFAOYSA-M
XLogP3.73
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-2-chloroquinoline
CID 14001237
2,4-dibenzylacridine
CID 175268158
2-(3-benzylquinolin-2-yl)sulfanylacetamide
CID 857980
cadmium(2+);bis(3-methylquinoline-2-thiolate)
CID 162181468
2-(3-benzylquinolin-2-yl)sulfanyl-N,N-diethylacetamide
CID 1440326
2-benzyl-3-methoxyquinoline
CID 159244403
2-benzyl-3-ethenylquinoline;hydrochloride
CID 175293125
acridine
CID 21226281
benzylbenzene;quinoline
CID 157081554
[2-[benzyl(methyl)amino]quinolin-3-yl]methanol
CID 28963473
acridine;methane
CID 21324126
acridine;dihydrate
CID 172843020

Frequently Asked Questions

What is the IUPAC name of 3-benzylquinoline-2-thiolate?
The IUPAC name of 3-benzylquinoline-2-thiolate (CID 7383405) is 3-benzylquinoline-2-thiolate.
What is the SMILES notation for 3-benzylquinoline-2-thiolate?
The canonical SMILES for 3-benzylquinoline-2-thiolate is [S-]c1nc2ccccc2cc1Cc1ccccc1.
What is the InChIKey of 3-benzylquinoline-2-thiolate?
The InChIKey is KMFZCDXUPXIHSE-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13NS/c18-16-14(10-12-6-2-1-3-7-12)11-13-8-4-5-9-15(13)17-16/h1-9,11H,10H2,(H,17,18)/p-1.
What are the key properties of 3-benzylquinoline-2-thiolate?
3-benzylquinoline-2-thiolate has a molecular weight of 250.35 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylquinoline-2-thiolate is sourced from PubChem (CID 7383405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).