1-benzylquinolin-1-ium-2-thiol

C16H14NS+ — CID 139742808

IUPAC1-benzylquinolin-1-ium-2-thiol
SMILESSc1ccc2ccccc2[n+]1Cc1ccccc1
InChIInChI=1S/C16H13NS/c18-16-11-10-14-8-4-5-9-15(14)17(16)12-13-6-2-1-3-7-13/h1-11H,12H2/p+1
InChIKeyPJGGAFDZXXOFBK-UHFFFAOYSA-O
MW252.36 g/mol
LogP3.46
Rot. Bonds2

About 1-benzylquinolin-1-ium-2-thiol

1-benzylquinolin-1-ium-2-thiol (PubChem CID 139742808) has the molecular formula C16H14NS+ and a molecular weight of 252.36 g/mol. Its IUPAC name is 1-benzylquinolin-1-ium-2-thiol.

Molecular Properties

Compound Name1-benzylquinolin-1-ium-2-thiol
PubChem CID139742808
Molecular FormulaC16H14NS+
Molecular Weight252.36 g/mol
Exact Mass252.08
IUPAC Name1-benzylquinolin-1-ium-2-thiol
SMILESSc1ccc2ccccc2[n+]1Cc1ccccc1
InChIInChI=1S/C16H13NS/c18-16-11-10-14-8-4-5-9-15(14)17(16)12-13-6-2-1-3-7-13/h1-11H,12H2/p+1
InChIKeyPJGGAFDZXXOFBK-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

1-benzyl-2-fluoroquinolin-1-ium
CID 139741752
1-benzyl-2-(chloromethoxy)quinolin-1-ium
CID 139742334
1-benzyl-2-decylquinolin-1-ium
CID 139742501
1-benzyl-2-phenylquinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139741835
1-(1-benzylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one
CID 139742119
1-benzyl-2-prop-1-enylquinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139741781
azulen-2-yl 1-benzylquinolin-1-ium-2-carboxylate
CID 139741445
1-benzyl-2-prop-2-enylquinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742307
1-benzylquinolin-1-ium-2,8-dithiol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139742965
1-benzyl-2-naphthalen-2-ylquinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742797
(1-benzylquinolin-1-ium-2-yl)oxymethanol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742476
1-(1-benzylquinolin-1-ium-2-yl)-2-hydroxyethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742811

Frequently Asked Questions

What is the IUPAC name of 1-benzylquinolin-1-ium-2-thiol?
The IUPAC name of 1-benzylquinolin-1-ium-2-thiol (CID 139742808) is 1-benzylquinolin-1-ium-2-thiol.
What is the SMILES notation for 1-benzylquinolin-1-ium-2-thiol?
The canonical SMILES for 1-benzylquinolin-1-ium-2-thiol is Sc1ccc2ccccc2[n+]1Cc1ccccc1.
What is the InChIKey of 1-benzylquinolin-1-ium-2-thiol?
The InChIKey is PJGGAFDZXXOFBK-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H13NS/c18-16-11-10-14-8-4-5-9-15(14)17(16)12-13-6-2-1-3-7-13/h1-11H,12H2/p+1.
What are the key properties of 1-benzylquinolin-1-ium-2-thiol?
1-benzylquinolin-1-ium-2-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 1-benzylquinolin-1-ium-2-thiol is sourced from PubChem (CID 139742808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).