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

C18H15NO2S — CID 46302630

IUPAC2-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoic acid
SMILESCc1cc(SCc2ccccc2C(=O)O)nc2ccccc12
InChIInChI=1S/C18H15NO2S/c1-12-10-17(19-16-9-5-4-7-14(12)16)22-11-13-6-2-3-8-15(13)18(20)21/h2-10H,11H2,1H3,(H,20,21)
InChIKeyIYLRITBSNSYJAM-UHFFFAOYSA-N
MW309.39 g/mol
LogP4.53
Rot. Bonds4

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

2-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 46302630) has the molecular formula C18H15NO2S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoic acid
PubChem CID46302630
Molecular FormulaC18H15NO2S
Molecular Weight309.39 g/mol
Exact Mass309.08
IUPAC Name2-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoic acid
SMILESCc1cc(SCc2ccccc2C(=O)O)nc2ccccc12
InChIInChI=1S/C18H15NO2S/c1-12-10-17(19-16-9-5-4-7-14(12)16)22-11-13-6-2-3-8-15(13)18(20)21/h2-10H,11H2,1H3,(H,20,21)
InChIKeyIYLRITBSNSYJAM-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-[(8-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]benzoic acid
CID 46302924
2-[(4-methylquinolin-2-yl)methylsulfanyl]benzoic acid
CID 26608952
sodium 2-(4-methylquinolin-2-yl)sulfanylacetate
CID 23698351
methyl 4-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoate
CID 4543518
1-(2,5-dimethylphenyl)-2-(4-methylquinolin-2-yl)sulfanylethanone
CID 4019313
N-ethyl-N-[4-[(4-methylquinolin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 31207857
N-methyl-2-(4-methylquinolin-2-yl)sulfanyl-N-phenylacetamide
CID 2423564
methyl 5-[(4-methylquinolin-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 2098683
N-(2,6-diethylphenyl)-3-(4-methylquinolin-2-yl)sulfanylpropanamide
CID 39766171
N-benzhydryl-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 4034341
2-[(4-methylquinolin-2-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 2456270
4-[[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]methyl]benzoic acid
CID 4791146

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 2-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoic acid (CID 46302630) is 2-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoic acid is Cc1cc(SCc2ccccc2C(=O)O)nc2ccccc12.
What is the InChIKey of 2-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is IYLRITBSNSYJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2S/c1-12-10-17(19-16-9-5-4-7-14(12)16)22-11-13-6-2-3-8-15(13)18(20)21/h2-10H,11H2,1H3,(H,20,21).
What are the key properties of 2-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoic acid?
2-[(4-methylquinolin-2-yl)sulfanylmethyl]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)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 46302630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).