5-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-3-carboxylic acid

C13H11NO5S — CID 117473217

About 5-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-3-carboxylic acid

5-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-3-carboxylic acid (PubChem CID 117473217) has the molecular formula C13H11NO5S and a molecular weight of 293.30 g/mol. Its IUPAC name is 5-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-3-carboxylic acid
• PubChem CID: 117473217
• Molecular Formula: C13H11NO5S
• Molecular Weight: 293.30 g/mol
• Exact Mass: 293.04
• IUPAC Name: 5-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-3-carboxylic acid
• SMILES: CSc1cc2c(cc1-c1cc(C(=O)O)no1)OCCO2
• InChI: InChI=1S/C13H11NO5S/c1-20-12-6-11-10(17-2-3-18-11)4-7(12)9-5-8(13(15)16)14-19-9/h4-6H,2-3H2,1H3,(H,15,16)
• InChIKey: RYYBTAAUJJVFQL-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 81.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	293.30
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-3-carboxylic acid?

The IUPAC name of 5-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-3-carboxylic acid (CID 117473217) is 5-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-3-carboxylic acid.

What is the SMILES notation for 5-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-3-carboxylic acid?

The canonical SMILES for 5-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-3-carboxylic acid is CSc1cc2c(cc1-c1cc(C(=O)O)no1)OCCO2.

What is the InChIKey of 5-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-3-carboxylic acid?

The InChIKey is RYYBTAAUJJVFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5S/c1-20-12-6-11-10(17-2-3-18-11)4-7(12)9-5-8(13(15)16)14-19-9/h4-6H,2-3H2,1H3,(H,15,16).

What are the key properties of 5-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-3-carboxylic acid?

5-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 293.30 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 117473217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).