5-(1,1-dioxothian-4-yl)-3-methylpyridine-2-carboxylic acid

C12H15NO4S — CID 169081411

IUPAC5-(1,1-dioxothian-4-yl)-3-methylpyridine-2-carboxylic acid
SMILESCc1cc(C2CCS(=O)(=O)CC2)cnc1C(=O)O
InChIInChI=1S/C12H15NO4S/c1-8-6-10(7-13-11(8)12(14)15)9-2-4-18(16,17)5-3-9/h6-7,9H,2-5H2,1H3,(H,14,15)
InChIKeyGEDXDGGOAAPHCT-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.38
Rot. Bonds2

About 5-(1,1-dioxothian-4-yl)-3-methylpyridine-2-carboxylic acid

5-(1,1-dioxothian-4-yl)-3-methylpyridine-2-carboxylic acid (PubChem CID 169081411) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 5-(1,1-dioxothian-4-yl)-3-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-(1,1-dioxothian-4-yl)-3-methylpyridine-2-carboxylic acid
PubChem CID169081411
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name5-(1,1-dioxothian-4-yl)-3-methylpyridine-2-carboxylic acid
SMILESCc1cc(C2CCS(=O)(=O)CC2)cnc1C(=O)O
InChIInChI=1S/C12H15NO4S/c1-8-6-10(7-13-11(8)12(14)15)9-2-4-18(16,17)5-3-9/h6-7,9H,2-5H2,1H3,(H,14,15)
InChIKeyGEDXDGGOAAPHCT-UHFFFAOYSA-N
XLogP1.38
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxothian-4-yl)-3-methylpyridine-2-carboxylic acid?
The IUPAC name of 5-(1,1-dioxothian-4-yl)-3-methylpyridine-2-carboxylic acid (CID 169081411) is 5-(1,1-dioxothian-4-yl)-3-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 5-(1,1-dioxothian-4-yl)-3-methylpyridine-2-carboxylic acid?
The canonical SMILES for 5-(1,1-dioxothian-4-yl)-3-methylpyridine-2-carboxylic acid is Cc1cc(C2CCS(=O)(=O)CC2)cnc1C(=O)O.
What is the InChIKey of 5-(1,1-dioxothian-4-yl)-3-methylpyridine-2-carboxylic acid?
The InChIKey is GEDXDGGOAAPHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-8-6-10(7-13-11(8)12(14)15)9-2-4-18(16,17)5-3-9/h6-7,9H,2-5H2,1H3,(H,14,15).
What are the key properties of 5-(1,1-dioxothian-4-yl)-3-methylpyridine-2-carboxylic acid?
5-(1,1-dioxothian-4-yl)-3-methylpyridine-2-carboxylic acid has a molecular weight of 269.32 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxothian-4-yl)-3-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 169081411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).