sodium 2-(4-methylquinolin-2-yl)sulfanylacetate

C12H10NNaO2S — CID 23698351

IUPACsodium 2-(4-methylquinolin-2-yl)sulfanylacetate
SMILESCc1cc(SCC(=O)[O-])nc2ccccc12.[Na+]
InChIInChI=1S/C12H11NO2S.Na/c1-8-6-11(16-7-12(14)15)13-10-5-3-2-4-9(8)10;/h2-6H,7H2,1H3,(H,14,15);/q;+1/p-1
InChIKeyGABGHIGCODQLLB-UHFFFAOYSA-M
MW255.27 g/mol
LogP-1.61
Rot. Bonds3

About sodium 2-(4-methylquinolin-2-yl)sulfanylacetate

sodium 2-(4-methylquinolin-2-yl)sulfanylacetate (PubChem CID 23698351) has the molecular formula C12H10NNaO2S and a molecular weight of 255.27 g/mol. Its IUPAC name is sodium 2-(4-methylquinolin-2-yl)sulfanylacetate.

Molecular Properties

Compound Namesodium 2-(4-methylquinolin-2-yl)sulfanylacetate
PubChem CID23698351
Molecular FormulaC12H10NNaO2S
Molecular Weight255.27 g/mol
Exact Mass255.03
IUPAC Namesodium 2-(4-methylquinolin-2-yl)sulfanylacetate
SMILESCc1cc(SCC(=O)[O-])nc2ccccc12.[Na+]
InChIInChI=1S/C12H11NO2S.Na/c1-8-6-11(16-7-12(14)15)13-10-5-3-2-4-9(8)10;/h2-6H,7H2,1H3,(H,14,15);/q;+1/p-1
InChIKeyGABGHIGCODQLLB-UHFFFAOYSA-M
XLogP-1.61
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-1.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-2-(4-methylquinolin-2-yl)sulfanyl-N-phenylacetamide
CID 2423564
1-(2,5-dimethylphenyl)-2-(4-methylquinolin-2-yl)sulfanylethanone
CID 4019313
N-benzhydryl-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 4034341
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone
CID 863275
N-(2-fluorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 755909
4-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid
CID 22695352
N-(2,6-difluorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 4800101
N-(2,6-dichlorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 9107262
N-(5-methyl-1,2-oxazol-3-yl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 2430340
4-[[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]methyl]benzoic acid
CID 4791146
2-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoic acid
CID 46302630
N-(1,3-benzothiazol-2-yl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 39765940

Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-methylquinolin-2-yl)sulfanylacetate?
The IUPAC name of sodium 2-(4-methylquinolin-2-yl)sulfanylacetate (CID 23698351) is sodium 2-(4-methylquinolin-2-yl)sulfanylacetate.
What is the SMILES notation for sodium 2-(4-methylquinolin-2-yl)sulfanylacetate?
The canonical SMILES for sodium 2-(4-methylquinolin-2-yl)sulfanylacetate is Cc1cc(SCC(=O)[O-])nc2ccccc12.[Na+].
What is the InChIKey of sodium 2-(4-methylquinolin-2-yl)sulfanylacetate?
The InChIKey is GABGHIGCODQLLB-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11NO2S.Na/c1-8-6-11(16-7-12(14)15)13-10-5-3-2-4-9(8)10;/h2-6H,7H2,1H3,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 2-(4-methylquinolin-2-yl)sulfanylacetate?
sodium 2-(4-methylquinolin-2-yl)sulfanylacetate has a molecular weight of 255.27 g/mol, XLogP of -1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4-methylquinolin-2-yl)sulfanylacetate is sourced from PubChem (CID 23698351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).