3-(2-methylsulfanylethyl)quinoline-4-carboxylic acid

C13H13NO2S — CID 90749287

IUPAC3-(2-methylsulfanylethyl)quinoline-4-carboxylic acid
SMILESCSCCc1cnc2ccccc2c1C(=O)O
InChIInChI=1S/C13H13NO2S/c1-17-7-6-9-8-14-11-5-3-2-4-10(11)12(9)13(15)16/h2-5,8H,6-7H2,1H3,(H,15,16)
InChIKeyBEPMYXFRLCIJAJ-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.84
Rot. Bonds4

About 3-(2-methylsulfanylethyl)quinoline-4-carboxylic acid

3-(2-methylsulfanylethyl)quinoline-4-carboxylic acid (PubChem CID 90749287) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-(2-methylsulfanylethyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylsulfanylethyl)quinoline-4-carboxylic acid
PubChem CID90749287
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name3-(2-methylsulfanylethyl)quinoline-4-carboxylic acid
SMILESCSCCc1cnc2ccccc2c1C(=O)O
InChIInChI=1S/C13H13NO2S/c1-17-7-6-9-8-14-11-5-3-2-4-10(11)12(9)13(15)16/h2-5,8H,6-7H2,1H3,(H,15,16)
InChIKeyBEPMYXFRLCIJAJ-UHFFFAOYSA-N
XLogP2.84
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloroquinoline-4-carboxylic acid
CID 22158738
3-bromoquinoline-4-carboxylic acid
CID 119083564
3-(3,3-dimethylbutoxy)quinoline-4-carboxylic acid
CID 79593820
2-(2-methylsulfanylethyl)benzoic acid
CID 115020749
3-(2-methylsulfanylethyl)-2-phenylquinoline-4-carboxamide
CID 154178448
3-pentoxyquinoline-4-carboxylic acid
CID 79593988
3-butan-2-yloxyquinoline-4-carboxylic acid
CID 79594936
3-(2-ethyl-2-hydroxybutoxy)quinoline-4-carboxylic acid
CID 114491348
3-(3-fluoropropoxy)quinoline-4-carboxylic acid
CID 81106756
4-(3-methoxypropylsulfanyl)quinoline-3-carboxylic acid
CID 63858059
3-benzylquinoline-4-carboxylic acid;ethane;1H-indole-2,3-dione;3-phenylpropanal
CID 158807644
3-methylquinoline-4-carbonyl chloride
CID 119093566

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfanylethyl)quinoline-4-carboxylic acid?
The IUPAC name of 3-(2-methylsulfanylethyl)quinoline-4-carboxylic acid (CID 90749287) is 3-(2-methylsulfanylethyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 3-(2-methylsulfanylethyl)quinoline-4-carboxylic acid?
The canonical SMILES for 3-(2-methylsulfanylethyl)quinoline-4-carboxylic acid is CSCCc1cnc2ccccc2c1C(=O)O.
What is the InChIKey of 3-(2-methylsulfanylethyl)quinoline-4-carboxylic acid?
The InChIKey is BEPMYXFRLCIJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-17-7-6-9-8-14-11-5-3-2-4-10(11)12(9)13(15)16/h2-5,8H,6-7H2,1H3,(H,15,16).
What are the key properties of 3-(2-methylsulfanylethyl)quinoline-4-carboxylic acid?
3-(2-methylsulfanylethyl)quinoline-4-carboxylic acid has a molecular weight of 247.32 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfanylethyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 90749287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).