3-(6-fluoro-2-methylquinolin-4-yl)sulfanylpropanoic acid;hydrochloride

C13H13ClFNO2S — CID 56727752

IUPAC3-(6-fluoro-2-methylquinolin-4-yl)sulfanylpropanoic acid;hydrochloride
SMILESCc1cc(SCCC(=O)O)c2cc(F)ccc2n1.Cl
InChIInChI=1S/C13H12FNO2S.ClH/c1-8-6-12(18-5-4-13(16)17)10-7-9(14)2-3-11(10)15-8;/h2-3,6-7H,4-5H2,1H3,(H,16,17);1H
InChIKeyMOGOYNJUNHVGEV-UHFFFAOYSA-N
MW301.77 g/mol
LogP3.67
Rot. Bonds4

About 3-(6-fluoro-2-methylquinolin-4-yl)sulfanylpropanoic acid;hydrochloride

3-(6-fluoro-2-methylquinolin-4-yl)sulfanylpropanoic acid;hydrochloride (PubChem CID 56727752) has the molecular formula C13H13ClFNO2S and a molecular weight of 301.77 g/mol. Its IUPAC name is 3-(6-fluoro-2-methylquinolin-4-yl)sulfanylpropanoic acid;hydrochloride.

Molecular Properties

Compound Name3-(6-fluoro-2-methylquinolin-4-yl)sulfanylpropanoic acid;hydrochloride
PubChem CID56727752
Molecular FormulaC13H13ClFNO2S
Molecular Weight301.77 g/mol
Exact Mass301.03
IUPAC Name3-(6-fluoro-2-methylquinolin-4-yl)sulfanylpropanoic acid;hydrochloride
SMILESCc1cc(SCCC(=O)O)c2cc(F)ccc2n1.Cl
InChIInChI=1S/C13H12FNO2S.ClH/c1-8-6-12(18-5-4-13(16)17)10-7-9(14)2-3-11(10)15-8;/h2-3,6-7H,4-5H2,1H3,(H,16,17);1H
InChIKeyMOGOYNJUNHVGEV-UHFFFAOYSA-N
XLogP3.67
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-2-methylquinolin-4-yl)sulfanylpropanoic acid;hydrochloride?
The IUPAC name of 3-(6-fluoro-2-methylquinolin-4-yl)sulfanylpropanoic acid;hydrochloride (CID 56727752) is 3-(6-fluoro-2-methylquinolin-4-yl)sulfanylpropanoic acid;hydrochloride.
What is the SMILES notation for 3-(6-fluoro-2-methylquinolin-4-yl)sulfanylpropanoic acid;hydrochloride?
The canonical SMILES for 3-(6-fluoro-2-methylquinolin-4-yl)sulfanylpropanoic acid;hydrochloride is Cc1cc(SCCC(=O)O)c2cc(F)ccc2n1.Cl.
What is the InChIKey of 3-(6-fluoro-2-methylquinolin-4-yl)sulfanylpropanoic acid;hydrochloride?
The InChIKey is MOGOYNJUNHVGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2S.ClH/c1-8-6-12(18-5-4-13(16)17)10-7-9(14)2-3-11(10)15-8;/h2-3,6-7H,4-5H2,1H3,(H,16,17);1H.
What are the key properties of 3-(6-fluoro-2-methylquinolin-4-yl)sulfanylpropanoic acid;hydrochloride?
3-(6-fluoro-2-methylquinolin-4-yl)sulfanylpropanoic acid;hydrochloride has a molecular weight of 301.77 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-2-methylquinolin-4-yl)sulfanylpropanoic acid;hydrochloride is sourced from PubChem (CID 56727752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).