5-(ethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid

C7H9NO3S — CID 23006330

IUPAC5-(ethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
SMILESCCSCc1cc(C(=O)O)no1
InChIInChI=1S/C7H9NO3S/c1-2-12-4-5-3-6(7(9)10)8-11-5/h3H,2,4H2,1H3,(H,9,10)
InChIKeyROUKISNVBXHMEZ-UHFFFAOYSA-N
MW187.22 g/mol
LogP1.63
Rot. Bonds4

About 5-(ethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid

5-(ethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid (PubChem CID 23006330) has the molecular formula C7H9NO3S and a molecular weight of 187.22 g/mol. Its IUPAC name is 5-(ethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(ethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
PubChem CID23006330
Molecular FormulaC7H9NO3S
Molecular Weight187.22 g/mol
Exact Mass187.03
IUPAC Name5-(ethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
SMILESCCSCc1cc(C(=O)O)no1
InChIInChI=1S/C7H9NO3S/c1-2-12-4-5-3-6(7(9)10)8-11-5/h3H,2,4H2,1H3,(H,9,10)
InChIKeyROUKISNVBXHMEZ-UHFFFAOYSA-N
XLogP1.63
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(ethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(ethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid (CID 23006330) is 5-(ethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(ethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(ethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid is CCSCc1cc(C(=O)O)no1.
What is the InChIKey of 5-(ethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is ROUKISNVBXHMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S/c1-2-12-4-5-3-6(7(9)10)8-11-5/h3H,2,4H2,1H3,(H,9,10).
What are the key properties of 5-(ethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid?
5-(ethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 187.22 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 23006330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).