6-(2-ethylsulfonylethylsulfanyl)pyridine-3-carboxylic acid

C10H13NO4S2 — CID 61304813

IUPAC6-(2-ethylsulfonylethylsulfanyl)pyridine-3-carboxylic acid
SMILESCCS(=O)(=O)CCSc1ccc(C(=O)O)cn1
InChIInChI=1S/C10H13NO4S2/c1-2-17(14,15)6-5-16-9-4-3-8(7-11-9)10(12)13/h3-4,7H,2,5-6H2,1H3,(H,12,13)
InChIKeyVSZMJPCALHWWSX-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.31
Rot. Bonds6

About 6-(2-ethylsulfonylethylsulfanyl)pyridine-3-carboxylic acid

6-(2-ethylsulfonylethylsulfanyl)pyridine-3-carboxylic acid (PubChem CID 61304813) has the molecular formula C10H13NO4S2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 6-(2-ethylsulfonylethylsulfanyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(2-ethylsulfonylethylsulfanyl)pyridine-3-carboxylic acid
PubChem CID61304813
Molecular FormulaC10H13NO4S2
Molecular Weight275.35 g/mol
Exact Mass275.03
IUPAC Name6-(2-ethylsulfonylethylsulfanyl)pyridine-3-carboxylic acid
SMILESCCS(=O)(=O)CCSc1ccc(C(=O)O)cn1
InChIInChI=1S/C10H13NO4S2/c1-2-17(14,15)6-5-16-9-4-3-8(7-11-9)10(12)13/h3-4,7H,2,5-6H2,1H3,(H,12,13)
InChIKeyVSZMJPCALHWWSX-UHFFFAOYSA-N
XLogP1.31
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(2-propan-2-yloxyethylsulfanyl)pyridine-3-carboxylic acid
CID 61485145
6-(3-methoxy-3-oxopropyl)sulfanylpyridine-3-carboxylic acid
CID 43617633
6-but-3-ynylsulfanylpyridine-3-carboxylic acid
CID 61305128
6-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 61299342
6-but-2-enylsulfanylpyridine-3-carboxylic acid
CID 61305104
6-(2-pyrazol-1-ylethylsulfanyl)pyridine-3-carboxylic acid
CID 54961724
6-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]pyridine-3-carboxylic acid
CID 55035291
6-[2-(3,5-dimethylphenoxy)ethylsulfanyl]pyridine-3-carboxylic acid
CID 61304915
6-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]pyridine-3-carboxylic acid
CID 61491369
6-(2-morpholin-4-ylethylsulfanyl)pyridine-3-carboxylic acid
CID 61305130
6-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]pyridine-3-carboxylic acid
CID 64801750
1-(6-pentylsulfanyl-3-pyridinyl)ethanone
CID 107750422

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethylsulfonylethylsulfanyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-(2-ethylsulfonylethylsulfanyl)pyridine-3-carboxylic acid (CID 61304813) is 6-(2-ethylsulfonylethylsulfanyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(2-ethylsulfonylethylsulfanyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-(2-ethylsulfonylethylsulfanyl)pyridine-3-carboxylic acid is CCS(=O)(=O)CCSc1ccc(C(=O)O)cn1.
What is the InChIKey of 6-(2-ethylsulfonylethylsulfanyl)pyridine-3-carboxylic acid?
The InChIKey is VSZMJPCALHWWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S2/c1-2-17(14,15)6-5-16-9-4-3-8(7-11-9)10(12)13/h3-4,7H,2,5-6H2,1H3,(H,12,13).
What are the key properties of 6-(2-ethylsulfonylethylsulfanyl)pyridine-3-carboxylic acid?
6-(2-ethylsulfonylethylsulfanyl)pyridine-3-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethylsulfonylethylsulfanyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 61304813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).