2-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazole-5-carboxylic acid

C10H13NO5S — CID 115048456

IUPAC2-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazole-5-carboxylic acid
SMILESCC1(c2ncc(C(=O)O)o2)CCCS(=O)(=O)C1
InChIInChI=1S/C10H13NO5S/c1-10(3-2-4-17(14,15)6-10)9-11-5-7(16-9)8(12)13/h5H,2-4,6H2,1H3,(H,12,13)
InChIKeyBOKMIBCRSDYGGT-UHFFFAOYSA-N
MW259.28 g/mol
LogP0.84
Rot. Bonds2

About 2-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazole-5-carboxylic acid

2-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazole-5-carboxylic acid (PubChem CID 115048456) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is 2-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazole-5-carboxylic acid
PubChem CID115048456
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name2-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazole-5-carboxylic acid
SMILESCC1(c2ncc(C(=O)O)o2)CCCS(=O)(=O)C1
InChIInChI=1S/C10H13NO5S/c1-10(3-2-4-17(14,15)6-10)9-11-5-7(16-9)8(12)13/h5H,2-4,6H2,1H3,(H,12,13)
InChIKeyBOKMIBCRSDYGGT-UHFFFAOYSA-N
XLogP0.84
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazole-5-carboxylic acid (CID 115048456) is 2-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazole-5-carboxylic acid is CC1(c2ncc(C(=O)O)o2)CCCS(=O)(=O)C1.
What is the InChIKey of 2-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is BOKMIBCRSDYGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S/c1-10(3-2-4-17(14,15)6-10)9-11-5-7(16-9)8(12)13/h5H,2-4,6H2,1H3,(H,12,13).
What are the key properties of 2-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazole-5-carboxylic acid?
2-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 259.28 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 115048456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).