4-bromo-3-methylsulfanyl-1,2-oxazole-5-carboxylic acid

C5H4BrNO3S — CID 83867110

IUPAC4-bromo-3-methylsulfanyl-1,2-oxazole-5-carboxylic acid
SMILESCSc1noc(C(=O)O)c1Br
InChIInChI=1S/C5H4BrNO3S/c1-11-4-2(6)3(5(8)9)10-7-4/h1H3,(H,8,9)
InChIKeyFSQSCTHYGNZSHW-UHFFFAOYSA-N
MW238.06 g/mol
LogP1.86
Rot. Bonds2

About 4-bromo-3-methylsulfanyl-1,2-oxazole-5-carboxylic acid

4-bromo-3-methylsulfanyl-1,2-oxazole-5-carboxylic acid (PubChem CID 83867110) has the molecular formula C5H4BrNO3S and a molecular weight of 238.06 g/mol. Its IUPAC name is 4-bromo-3-methylsulfanyl-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-methylsulfanyl-1,2-oxazole-5-carboxylic acid
PubChem CID83867110
Molecular FormulaC5H4BrNO3S
Molecular Weight238.06 g/mol
Exact Mass236.91
IUPAC Name4-bromo-3-methylsulfanyl-1,2-oxazole-5-carboxylic acid
SMILESCSc1noc(C(=O)O)c1Br
InChIInChI=1S/C5H4BrNO3S/c1-11-4-2(6)3(5(8)9)10-7-4/h1H3,(H,8,9)
InChIKeyFSQSCTHYGNZSHW-UHFFFAOYSA-N
XLogP1.86
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.06
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methylsulfanyl-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 4-bromo-3-methylsulfanyl-1,2-oxazole-5-carboxylic acid (CID 83867110) is 4-bromo-3-methylsulfanyl-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 4-bromo-3-methylsulfanyl-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 4-bromo-3-methylsulfanyl-1,2-oxazole-5-carboxylic acid is CSc1noc(C(=O)O)c1Br.
What is the InChIKey of 4-bromo-3-methylsulfanyl-1,2-oxazole-5-carboxylic acid?
The InChIKey is FSQSCTHYGNZSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrNO3S/c1-11-4-2(6)3(5(8)9)10-7-4/h1H3,(H,8,9).
What are the key properties of 4-bromo-3-methylsulfanyl-1,2-oxazole-5-carboxylic acid?
4-bromo-3-methylsulfanyl-1,2-oxazole-5-carboxylic acid has a molecular weight of 238.06 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methylsulfanyl-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 83867110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).