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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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).