1-methylquinolin-1-ium-3-thiol

C10H10NS+ — CID 23422217

IUPAC1-methylquinolin-1-ium-3-thiol
SMILESC[n+]1cc(S)cc2ccccc21
InChIInChI=1S/C10H9NS/c1-11-7-9(12)6-8-4-2-3-5-10(8)11/h2-7H,1H3/p+1
InChIKeySKZKBWJZNNZNOK-UHFFFAOYSA-O
MW176.26 g/mol
LogP1.95
Rot. Bonds

About 1-methylquinolin-1-ium-3-thiol

1-methylquinolin-1-ium-3-thiol (PubChem CID 23422217) has the molecular formula C10H10NS+ and a molecular weight of 176.26 g/mol. Its IUPAC name is 1-methylquinolin-1-ium-3-thiol.

Molecular Properties

Compound Name1-methylquinolin-1-ium-3-thiol
PubChem CID23422217
Molecular FormulaC10H10NS+
Molecular Weight176.26 g/mol
Exact Mass176.05
IUPAC Name1-methylquinolin-1-ium-3-thiol
SMILESC[n+]1cc(S)cc2ccccc21
InChIInChI=1S/C10H9NS/c1-11-7-9(12)6-8-4-2-3-5-10(8)11/h2-7H,1H3/p+1
InChIKeySKZKBWJZNNZNOK-UHFFFAOYSA-O
XLogP1.95
TPSA3.88 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethane;1-methyl-3-(2-methylpropyl)quinolin-1-ium
CID 155692555
N-(2-chlorophenyl)-N,1-dimethylquinolin-1-ium-3-amine
CID 71590015
N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-3-yl)ethenyl]aniline
CID 122228565
N-(3-chlorophenyl)-1-methylquinolin-1-ium-3-amine
CID 53323088
5-methylphenanthridin-5-ium-8,9-diol
CID 12831238
3-[3,4-difluoro-5-(4-phenylphenyl)phenyl]-1-methylquinolin-1-ium iodide
CID 158356293
1,2,3-trimethylquinolin-1-ium chloride
CID 134987005
10-propan-2-ylacridin-10-ium
CID 101440636
2,3-dimethylisoquinolin-2-ium chloride
CID 44890141
3-chloro-2-methylisoquinolin-2-ium
CID 5188840
2,10-dimethylacridin-10-ium
CID 25896
8,9-dimethoxy-5-methylphenanthridin-5-ium
CID 3301517

Frequently Asked Questions

What is the IUPAC name of 1-methylquinolin-1-ium-3-thiol?
The IUPAC name of 1-methylquinolin-1-ium-3-thiol (CID 23422217) is 1-methylquinolin-1-ium-3-thiol.
What is the SMILES notation for 1-methylquinolin-1-ium-3-thiol?
The canonical SMILES for 1-methylquinolin-1-ium-3-thiol is C[n+]1cc(S)cc2ccccc21.
What is the InChIKey of 1-methylquinolin-1-ium-3-thiol?
The InChIKey is SKZKBWJZNNZNOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H9NS/c1-11-7-9(12)6-8-4-2-3-5-10(8)11/h2-7H,1H3/p+1.
What are the key properties of 1-methylquinolin-1-ium-3-thiol?
1-methylquinolin-1-ium-3-thiol has a molecular weight of 176.26 g/mol, XLogP of 1.95, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylquinolin-1-ium-3-thiol is sourced from PubChem (CID 23422217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).