2-benzylisoquinolin-2-ium-4-thiol

C16H14NS+ — CID 139739342

IUPAC2-benzylisoquinolin-2-ium-4-thiol
SMILESSc1c[n+](Cc2ccccc2)cc2ccccc12
InChIInChI=1S/C16H13NS/c18-16-12-17(10-13-6-2-1-3-7-13)11-14-8-4-5-9-15(14)16/h1-9,11-12H,10H2/p+1
InChIKeyCEYQZOQBKVEMFJ-UHFFFAOYSA-O
MW252.36 g/mol
LogP3.46
Rot. Bonds2

About 2-benzylisoquinolin-2-ium-4-thiol

2-benzylisoquinolin-2-ium-4-thiol (PubChem CID 139739342) has the molecular formula C16H14NS+ and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-benzylisoquinolin-2-ium-4-thiol.

Molecular Properties

Compound Name2-benzylisoquinolin-2-ium-4-thiol
PubChem CID139739342
Molecular FormulaC16H14NS+
Molecular Weight252.36 g/mol
Exact Mass252.08
IUPAC Name2-benzylisoquinolin-2-ium-4-thiol
SMILESSc1c[n+](Cc2ccccc2)cc2ccccc12
InChIInChI=1S/C16H13NS/c18-16-12-17(10-13-6-2-1-3-7-13)11-14-8-4-5-9-15(14)16/h1-9,11-12H,10H2/p+1
InChIKeyCEYQZOQBKVEMFJ-UHFFFAOYSA-O
XLogP3.46
TPSA3.88 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-benzylisoquinolin-2-ium-8-thiol
CID 139739856
2-benzylisoquinolin-2-ium bromide
CID 10968580
2-benzylisoquinolin-2-ium-4-ol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139740359
2-benzyl-4-bromoisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139739587
2-benzyl-8-bromoisoquinolin-2-ium
CID 139740242
6-benzyl-1,6-naphthyridin-6-ium bromide
CID 13193865
1-benzylpyridin-1-ium;copper
CID 175162288
bis(1-benzylpyridin-1-ium);tetrachlorocopper(2-)
CID 171716508
1-benzylpyridin-1-ium;ethane
CID 90840399
6-benzyl-2-methyl-2,6-naphthyridin-6-ium-1-one;ethane;hydrobromide
CID 156819462
2-benzyl-9H-pyrido[3,4-b]indol-2-ium
CID 46907599
[2-[[10-[(4-boronoisoquinolin-2-ium-2-yl)methyl]anthracen-9-yl]methyl]isoquinolin-2-ium-4-yl]boronic acid
CID 102496365

Frequently Asked Questions

What is the IUPAC name of 2-benzylisoquinolin-2-ium-4-thiol?
The IUPAC name of 2-benzylisoquinolin-2-ium-4-thiol (CID 139739342) is 2-benzylisoquinolin-2-ium-4-thiol.
What is the SMILES notation for 2-benzylisoquinolin-2-ium-4-thiol?
The canonical SMILES for 2-benzylisoquinolin-2-ium-4-thiol is Sc1c[n+](Cc2ccccc2)cc2ccccc12.
What is the InChIKey of 2-benzylisoquinolin-2-ium-4-thiol?
The InChIKey is CEYQZOQBKVEMFJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H13NS/c18-16-12-17(10-13-6-2-1-3-7-13)11-14-8-4-5-9-15(14)16/h1-9,11-12H,10H2/p+1.
What are the key properties of 2-benzylisoquinolin-2-ium-4-thiol?
2-benzylisoquinolin-2-ium-4-thiol has a molecular weight of 252.36 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylisoquinolin-2-ium-4-thiol is sourced from PubChem (CID 139739342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).