1-quinolin-4-ylsulfanylcyclobutane-1-carboxylic acid

C14H13NO2S — CID 86279861

IUPAC1-quinolin-4-ylsulfanylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Sc2ccnc3ccccc23)CCC1
InChIInChI=1S/C14H13NO2S/c16-13(17)14(7-3-8-14)18-12-6-9-15-11-5-2-1-4-10(11)12/h1-2,4-6,9H,3,7-8H2,(H,16,17)
InChIKeyLTNYMWFDMCGLQP-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.33
Rot. Bonds3

About 1-quinolin-4-ylsulfanylcyclobutane-1-carboxylic acid

1-quinolin-4-ylsulfanylcyclobutane-1-carboxylic acid (PubChem CID 86279861) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 1-quinolin-4-ylsulfanylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-quinolin-4-ylsulfanylcyclobutane-1-carboxylic acid
PubChem CID86279861
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name1-quinolin-4-ylsulfanylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Sc2ccnc3ccccc23)CCC1
InChIInChI=1S/C14H13NO2S/c16-13(17)14(7-3-8-14)18-12-6-9-15-11-5-2-1-4-10(11)12/h1-2,4-6,9H,3,7-8H2,(H,16,17)
InChIKeyLTNYMWFDMCGLQP-UHFFFAOYSA-N
XLogP3.33
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ruzinurad
CID 86294127
2-[(7-Chloro-4-quinolinyl)sulfanyl]acetic acid
CID 224672
1-((6-(2-Fluorophenyl)quinolin-4-yl)thio)cyclobutanecarboxylic acid
CID 86291609
1-((6-(2-(Trifluoromethyl)phenyl)quinolin-4-yl)thio)cyclobutanecarboxylic acid
CID 86291610
1-((6-Cyclopropylquinolin-4-yl)thio)cyclobutanecarboxylic acid
CID 86291611
1-((6-Methylquinolin-4-yl)thio)cyclobutanecarboxylic acid
CID 86291818
1-((7-Bromoquinolin-4-yl)thio)cyclobutanecarboxylic acid
CID 86291819
1-((6-Bromoquinolin-4-yl)thio)cyclopropane-1-carboxylic acid
CID 86291820
1-((6-Bromoquinolin-4-yl)thio)cyclopentanecarboxylic acid
CID 86291821
1-((6-(Trifluoromethyl)quinolin-4-yl)thio)cyclobutanecarboxylic acid
CID 86294126
1-((6-(3-Fluorophenyl)quinolin-4-yl)thio)cyclobutanecarboxylic acid
CID 86294305
1-((6-(4-Fluorophenyl)quinolin-4-yl)thio)cyclobutanecarboxylic acid
CID 86294306

Frequently Asked Questions

What is the IUPAC name of 1-quinolin-4-ylsulfanylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-quinolin-4-ylsulfanylcyclobutane-1-carboxylic acid (CID 86279861) is 1-quinolin-4-ylsulfanylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-quinolin-4-ylsulfanylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-quinolin-4-ylsulfanylcyclobutane-1-carboxylic acid is O=C(O)C1(Sc2ccnc3ccccc23)CCC1.
What is the InChIKey of 1-quinolin-4-ylsulfanylcyclobutane-1-carboxylic acid?
The InChIKey is LTNYMWFDMCGLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c16-13(17)14(7-3-8-14)18-12-6-9-15-11-5-2-1-4-10(11)12/h1-2,4-6,9H,3,7-8H2,(H,16,17).
What are the key properties of 1-quinolin-4-ylsulfanylcyclobutane-1-carboxylic acid?
1-quinolin-4-ylsulfanylcyclobutane-1-carboxylic acid has a molecular weight of 259.33 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-quinolin-4-ylsulfanylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 86279861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).