6-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpyridine-3-carboxylic acid

C12H15NO4S — CID 79629157

IUPAC6-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpyridine-3-carboxylic acid
SMILESCOC(=O)C(C)(C)CSc1ccc(C(=O)O)cn1
InChIInChI=1S/C12H15NO4S/c1-12(2,11(16)17-3)7-18-9-5-4-8(6-13-9)10(14)15/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyCSXARCAPWCSINQ-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.07
Rot. Bonds5

About 6-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpyridine-3-carboxylic acid

6-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpyridine-3-carboxylic acid (PubChem CID 79629157) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 6-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpyridine-3-carboxylic acid
PubChem CID79629157
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name6-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpyridine-3-carboxylic acid
SMILESCOC(=O)C(C)(C)CSc1ccc(C(=O)O)cn1
InChIInChI=1S/C12H15NO4S/c1-12(2,11(16)17-3)7-18-9-5-4-8(6-13-9)10(14)15/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyCSXARCAPWCSINQ-UHFFFAOYSA-N
XLogP2.07
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(5-chloro-2-pyridinyl)sulfanyl]-2,2-dimethylpropanoate
CID 79629346
6-(3-methoxy-3-oxopropyl)sulfanylpyridine-3-carboxylic acid
CID 43617633
6-but-2-enylsulfanylpyridine-3-carboxylic acid
CID 61305104
6-(2-propan-2-yloxyethylsulfanyl)pyridine-3-carboxylic acid
CID 61485145
6-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 61304778
6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylic acid
CID 107777153
6-[2-(3,5-dimethylphenoxy)ethylsulfanyl]pyridine-3-carboxylic acid
CID 61304915
methyl 6-tert-butylsulfanylpyridine-3-carboxylate
CID 102546899
6-(2-ethylsulfonylethylsulfanyl)pyridine-3-carboxylic acid
CID 61304813
6-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 61299342
methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,2-dimethylpropanoate
CID 79629737
3-[(5-amino-2-pyridinyl)sulfanyl]-2,2-dimethylpropanehydrazide
CID 79630811

Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 6-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpyridine-3-carboxylic acid (CID 79629157) is 6-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 6-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpyridine-3-carboxylic acid is COC(=O)C(C)(C)CSc1ccc(C(=O)O)cn1.
What is the InChIKey of 6-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpyridine-3-carboxylic acid?
The InChIKey is CSXARCAPWCSINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-12(2,11(16)17-3)7-18-9-5-4-8(6-13-9)10(14)15/h4-6H,7H2,1-3H3,(H,14,15).
What are the key properties of 6-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpyridine-3-carboxylic acid?
6-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpyridine-3-carboxylic acid has a molecular weight of 269.32 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 79629157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).