4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid

C12H15NO4S — CID 79554377

IUPAC4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)CSc1ccnc(C(=O)O)c1
InChIInChI=1S/C12H15NO4S/c1-12(2,3)17-10(14)7-18-8-4-5-13-9(6-8)11(15)16/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyYVJQOAHLFYSMIQ-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.21
Rot. Bonds4

About 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid

4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid (PubChem CID 79554377) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
PubChem CID79554377
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)CSc1ccnc(C(=O)O)c1
InChIInChI=1S/C12H15NO4S/c1-12(2,3)17-10(14)7-18-8-4-5-13-9(6-8)11(15)16/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyYVJQOAHLFYSMIQ-UHFFFAOYSA-N
XLogP2.21
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid
CID 116687408
4-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79561719
4-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79554641
4-[2-(ethylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79554887
4-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79554045
4-[(4-tert-butylphenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79561720
4-(4-tert-butylphenyl)sulfanylpyridine-2-carboxylic acid
CID 43330711
4-[2-(carbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79554554
4-but-2-enylsulfanylpyridine-2-carboxylic acid
CID 79554712
4-[2-(butylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79554876
4-(3-methylbut-3-enylsulfanyl)pyridine-2-carboxylic acid
CID 114471358
4-pent-3-ynylsulfanylpyridine-2-carboxylic acid
CID 104804258

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid?
The IUPAC name of 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid (CID 79554377) is 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid.
What is the SMILES notation for 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid?
The canonical SMILES for 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid is CC(C)(C)OC(=O)CSc1ccnc(C(=O)O)c1.
What is the InChIKey of 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid?
The InChIKey is YVJQOAHLFYSMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-12(2,3)17-10(14)7-18-8-4-5-13-9(6-8)11(15)16/h4-6H,7H2,1-3H3,(H,15,16).
What are the key properties of 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid?
4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid has a molecular weight of 269.32 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid is sourced from PubChem (CID 79554377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).