4-(4-fluorophenyl)sulfanyl-1-methylquinolin-1-ium-2-ol

C16H13FNOS+ — CID 143635577

IUPAC4-(4-fluorophenyl)sulfanyl-1-methylquinolin-1-ium-2-ol
SMILESC[n+]1c(O)cc(Sc2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C16H12FNOS/c1-18-14-5-3-2-4-13(14)15(10-16(18)19)20-12-8-6-11(17)7-9-12/h2-10H,1H3/p+1
InChIKeyHXGLBONKGRNOCC-UHFFFAOYSA-O
MW286.35 g/mol
LogP3.66
Rot. Bonds2

About 4-(4-fluorophenyl)sulfanyl-1-methylquinolin-1-ium-2-ol

4-(4-fluorophenyl)sulfanyl-1-methylquinolin-1-ium-2-ol (PubChem CID 143635577) has the molecular formula C16H13FNOS+ and a molecular weight of 286.35 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfanyl-1-methylquinolin-1-ium-2-ol.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfanyl-1-methylquinolin-1-ium-2-ol
PubChem CID143635577
Molecular FormulaC16H13FNOS+
Molecular Weight286.35 g/mol
Exact Mass286.07
IUPAC Name4-(4-fluorophenyl)sulfanyl-1-methylquinolin-1-ium-2-ol
SMILESC[n+]1c(O)cc(Sc2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C16H12FNOS/c1-18-14-5-3-2-4-13(14)15(10-16(18)19)20-12-8-6-11(17)7-9-12/h2-10H,1H3/p+1
InChIKeyHXGLBONKGRNOCC-UHFFFAOYSA-O
XLogP3.66
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-difluorophenyl)sulfanylphenol
CID 177164297
2-(4-fluorophenyl)sulfanylbenzoic acid
CID 14418768
N-[2-(4-fluorophenyl)sulfanylphenyl]acetamide
CID 58015270
1-[5-fluoro-2-(4-fluorophenyl)sulfanylphenyl]ethanamine
CID 43189308
4-fluoro-2-(4-fluorophenyl)sulfanyl-N,N-dimethylbenzamide
CID 54513652
9-(4-fluorophenyl)sulfanyl-10-phenylphenanthrene
CID 71560273
[3-chloro-4-[4-(4-fluorophenyl)sulfanylphenyl]sulfanylphenyl]-phenylmethanone
CID 71231895
methyl 5-(4-fluorophenyl)sulfanyl-2-hydroxy-3-methyl-6-phenylbenzoate
CID 102041569
2-fluoro-11-iodo-5-methyl-10H-indolo[3,2-b]quinolin-5-ium
CID 10649164
[3-chloro-4-[4-[4-fluoro-2-(5-fluoro-2-methylphenyl)phenyl]sulfanylphenyl]sulfanylphenyl]-phenylmethanone
CID 163687570
4-(2-fluorophenyl)sulfanylphenol
CID 91875605
1-[4-(4-fluorophenyl)sulfanylphenyl]ethanone
CID 10634160

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfanyl-1-methylquinolin-1-ium-2-ol?
The IUPAC name of 4-(4-fluorophenyl)sulfanyl-1-methylquinolin-1-ium-2-ol (CID 143635577) is 4-(4-fluorophenyl)sulfanyl-1-methylquinolin-1-ium-2-ol.
What is the SMILES notation for 4-(4-fluorophenyl)sulfanyl-1-methylquinolin-1-ium-2-ol?
The canonical SMILES for 4-(4-fluorophenyl)sulfanyl-1-methylquinolin-1-ium-2-ol is C[n+]1c(O)cc(Sc2ccc(F)cc2)c2ccccc21.
What is the InChIKey of 4-(4-fluorophenyl)sulfanyl-1-methylquinolin-1-ium-2-ol?
The InChIKey is HXGLBONKGRNOCC-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H12FNOS/c1-18-14-5-3-2-4-13(14)15(10-16(18)19)20-12-8-6-11(17)7-9-12/h2-10H,1H3/p+1.
What are the key properties of 4-(4-fluorophenyl)sulfanyl-1-methylquinolin-1-ium-2-ol?
4-(4-fluorophenyl)sulfanyl-1-methylquinolin-1-ium-2-ol has a molecular weight of 286.35 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfanyl-1-methylquinolin-1-ium-2-ol is sourced from PubChem (CID 143635577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).