ethyl 6-methyl-4-sulfanyl-7-(trifluoromethyl)quinolin-1-ium-3-carboxylate

C14H13F3NO2S+ — CID 147463347

IUPACethyl 6-methyl-4-sulfanyl-7-(trifluoromethyl)quinolin-1-ium-3-carboxylate
SMILESCCOC(=O)c1c[nH+]c2cc(C(F)(F)F)c(C)cc2c1S
InChIInChI=1S/C14H12F3NO2S/c1-3-20-13(19)9-6-18-11-5-10(14(15,16)17)7(2)4-8(11)12(9)21/h4-6H,3H2,1-2H3,(H,18,21)/p+1
InChIKeyFAINWNYEKMLBHT-UHFFFAOYSA-O
MW316.32 g/mol
LogP3.45
Rot. Bonds2

About ethyl 6-methyl-4-sulfanyl-7-(trifluoromethyl)quinolin-1-ium-3-carboxylate

ethyl 6-methyl-4-sulfanyl-7-(trifluoromethyl)quinolin-1-ium-3-carboxylate (PubChem CID 147463347) has the molecular formula C14H13F3NO2S+ and a molecular weight of 316.32 g/mol. Its IUPAC name is ethyl 6-methyl-4-sulfanyl-7-(trifluoromethyl)quinolin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-4-sulfanyl-7-(trifluoromethyl)quinolin-1-ium-3-carboxylate
PubChem CID147463347
Molecular FormulaC14H13F3NO2S+
Molecular Weight316.32 g/mol
Exact Mass316.06
IUPAC Nameethyl 6-methyl-4-sulfanyl-7-(trifluoromethyl)quinolin-1-ium-3-carboxylate
SMILESCCOC(=O)c1c[nH+]c2cc(C(F)(F)F)c(C)cc2c1S
InChIInChI=1S/C14H12F3NO2S/c1-3-20-13(19)9-6-18-11-5-10(14(15,16)17)7(2)4-8(11)12(9)21/h4-6H,3H2,1-2H3,(H,18,21)/p+1
InChIKeyFAINWNYEKMLBHT-UHFFFAOYSA-O
XLogP3.45
TPSA40.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-4-sulfanyl-7-(trifluoromethyl)quinolin-1-ium-3-carboxylate?
The IUPAC name of ethyl 6-methyl-4-sulfanyl-7-(trifluoromethyl)quinolin-1-ium-3-carboxylate (CID 147463347) is ethyl 6-methyl-4-sulfanyl-7-(trifluoromethyl)quinolin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl 6-methyl-4-sulfanyl-7-(trifluoromethyl)quinolin-1-ium-3-carboxylate?
The canonical SMILES for ethyl 6-methyl-4-sulfanyl-7-(trifluoromethyl)quinolin-1-ium-3-carboxylate is CCOC(=O)c1c[nH+]c2cc(C(F)(F)F)c(C)cc2c1S.
What is the InChIKey of ethyl 6-methyl-4-sulfanyl-7-(trifluoromethyl)quinolin-1-ium-3-carboxylate?
The InChIKey is FAINWNYEKMLBHT-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H12F3NO2S/c1-3-20-13(19)9-6-18-11-5-10(14(15,16)17)7(2)4-8(11)12(9)21/h4-6H,3H2,1-2H3,(H,18,21)/p+1.
What are the key properties of ethyl 6-methyl-4-sulfanyl-7-(trifluoromethyl)quinolin-1-ium-3-carboxylate?
ethyl 6-methyl-4-sulfanyl-7-(trifluoromethyl)quinolin-1-ium-3-carboxylate has a molecular weight of 316.32 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-4-sulfanyl-7-(trifluoromethyl)quinolin-1-ium-3-carboxylate is sourced from PubChem (CID 147463347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).