2-[(4-methylquinolin-2-yl)methylsulfanyl]benzoic acid

C18H15NO2S — CID 26608952

IUPAC2-[(4-methylquinolin-2-yl)methylsulfanyl]benzoic acid
SMILESCc1cc(CSc2ccccc2C(=O)O)nc2ccccc12
InChIInChI=1S/C18H15NO2S/c1-12-10-13(19-16-8-4-2-6-14(12)16)11-22-17-9-5-3-7-15(17)18(20)21/h2-10H,11H2,1H3,(H,20,21)
InChIKeyWIJSKOWQSUCDFR-UHFFFAOYSA-N
MW309.39 g/mol
LogP4.53
Rot. Bonds4

About 2-[(4-methylquinolin-2-yl)methylsulfanyl]benzoic acid

2-[(4-methylquinolin-2-yl)methylsulfanyl]benzoic acid (PubChem CID 26608952) has the molecular formula C18H15NO2S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-[(4-methylquinolin-2-yl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[(4-methylquinolin-2-yl)methylsulfanyl]benzoic acid
PubChem CID26608952
Molecular FormulaC18H15NO2S
Molecular Weight309.39 g/mol
Exact Mass309.08
IUPAC Name2-[(4-methylquinolin-2-yl)methylsulfanyl]benzoic acid
SMILESCc1cc(CSc2ccccc2C(=O)O)nc2ccccc12
InChIInChI=1S/C18H15NO2S/c1-12-10-13(19-16-8-4-2-6-14(12)16)11-22-17-9-5-3-7-15(17)18(20)21/h2-10H,11H2,1H3,(H,20,21)
InChIKeyWIJSKOWQSUCDFR-UHFFFAOYSA-N
XLogP4.53
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoic acid
CID 46302630
4-methyl-2-(methylsulfanylmethyl)quinoline
CID 144941191
2-(2-methylpropylsulfanyl)benzoic acid
CID 4051770
2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]benzoic acid
CID 42917021
2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]benzoic acid
CID 6620102
2-(pyrimidin-2-ylmethylsulfanyl)benzoic acid
CID 62699326
2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
CID 4101619
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]benzoic acid
CID 54881676
2-[(5-bromo-2-pyridinyl)methylsulfanyl]benzoic acid
CID 104795999
2-(2-bromoethyl)-4-methylquinoline
CID 174495711
4-methyl-2-(2,2,2-tribromoethyl)quinoline
CID 54392540
N-ethyl-N-[4-[(4-methylquinolin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 31207857

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylquinolin-2-yl)methylsulfanyl]benzoic acid?
The IUPAC name of 2-[(4-methylquinolin-2-yl)methylsulfanyl]benzoic acid (CID 26608952) is 2-[(4-methylquinolin-2-yl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[(4-methylquinolin-2-yl)methylsulfanyl]benzoic acid?
The canonical SMILES for 2-[(4-methylquinolin-2-yl)methylsulfanyl]benzoic acid is Cc1cc(CSc2ccccc2C(=O)O)nc2ccccc12.
What is the InChIKey of 2-[(4-methylquinolin-2-yl)methylsulfanyl]benzoic acid?
The InChIKey is WIJSKOWQSUCDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2S/c1-12-10-13(19-16-8-4-2-6-14(12)16)11-22-17-9-5-3-7-15(17)18(20)21/h2-10H,11H2,1H3,(H,20,21).
What are the key properties of 2-[(4-methylquinolin-2-yl)methylsulfanyl]benzoic acid?
2-[(4-methylquinolin-2-yl)methylsulfanyl]benzoic acid has a molecular weight of 309.39 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylquinolin-2-yl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 26608952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).