4,6-dimethyl-2-[(5-methyloxolan-2-yl)methylsulfanyl]pyridine-3-carboxylic acid

C14H19NO3S — CID 103132730

IUPAC4,6-dimethyl-2-[(5-methyloxolan-2-yl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(SCC2CCC(C)O2)n1
InChIInChI=1S/C14H19NO3S/c1-8-6-9(2)15-13(12(8)14(16)17)19-7-11-5-4-10(3)18-11/h6,10-11H,4-5,7H2,1-3H3,(H,16,17)
InChIKeyJYZSPEAAGOZDNV-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.06
Rot. Bonds4

About 4,6-dimethyl-2-[(5-methyloxolan-2-yl)methylsulfanyl]pyridine-3-carboxylic acid

4,6-dimethyl-2-[(5-methyloxolan-2-yl)methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 103132730) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 4,6-dimethyl-2-[(5-methyloxolan-2-yl)methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4,6-dimethyl-2-[(5-methyloxolan-2-yl)methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID103132730
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name4,6-dimethyl-2-[(5-methyloxolan-2-yl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(SCC2CCC(C)O2)n1
InChIInChI=1S/C14H19NO3S/c1-8-6-9(2)15-13(12(8)14(16)17)19-7-11-5-4-10(3)18-11/h6,10-11H,4-5,7H2,1-3H3,(H,16,17)
InChIKeyJYZSPEAAGOZDNV-UHFFFAOYSA-N
XLogP3.06
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methyl-6-(thiophen-2-yl)pyridine-3-carboxylic acid
CID 8893255
2,6-Dimethyl-4-(3-thienyl)pyridine-3,5-dicarboxylic acid
CID 2739786
Ethyl [(6-methyl-3-oxo-1,3-dihydrofuro[3,4-c]pyridin-4-yl)sulfanyl]acetate
CID 1502627
4-(allylthio)-6-methylfuro[3,4-c]pyridin-3(1H)-one
CID 4918515
2-[(6-Methyl-3-oxo-1,3-dihydrofuro[3,4-c]pyridin-4-yl)sulfanyl]acetamide
CID 1521522
[(6-Methyl-3-oxo-1,3-dihydrofuro[3,4-c]pyridin-4-yl)sulfanyl]acetonitrile
CID 4916519
3-Pyridinecarboxylic acid, 6-methyl-2-(phenylthio)-
CID 809546
6-methyl-4-(phenylsulfanyl)furo[3,4-c]pyridin-3(1H)-one
CID 683700
3-Ethyl 5-methyl 2-[(2-methoxy-2-oxoethyl)sulfanyl]-6-methylpyridine-3,5-dicarboxylate
CID 2795906
2-Methyl-6-(thiophen-3-yl)pyridine-3-carboxylic acid
CID 47003235
Ethyl 4-ethylthio-2,6-bis(trifluoromethyl)-3-pyridinecarboxylate
CID 13882883
Methyl 2-[(phenylmethyl)thio]-6-(trifluoromethyl)-3-pyridinecarboxylate
CID 15767064

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-[(5-methyloxolan-2-yl)methylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 4,6-dimethyl-2-[(5-methyloxolan-2-yl)methylsulfanyl]pyridine-3-carboxylic acid (CID 103132730) is 4,6-dimethyl-2-[(5-methyloxolan-2-yl)methylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 4,6-dimethyl-2-[(5-methyloxolan-2-yl)methylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 4,6-dimethyl-2-[(5-methyloxolan-2-yl)methylsulfanyl]pyridine-3-carboxylic acid is Cc1cc(C)c(C(=O)O)c(SCC2CCC(C)O2)n1.
What is the InChIKey of 4,6-dimethyl-2-[(5-methyloxolan-2-yl)methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is JYZSPEAAGOZDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-8-6-9(2)15-13(12(8)14(16)17)19-7-11-5-4-10(3)18-11/h6,10-11H,4-5,7H2,1-3H3,(H,16,17).
What are the key properties of 4,6-dimethyl-2-[(5-methyloxolan-2-yl)methylsulfanyl]pyridine-3-carboxylic acid?
4,6-dimethyl-2-[(5-methyloxolan-2-yl)methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 281.38 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-[(5-methyloxolan-2-yl)methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 103132730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).