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

C6H7NO3S — CID 13124958

IUPAC5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
SMILESCSCc1cc(C(=O)O)no1
InChIInChI=1S/C6H7NO3S/c1-11-3-4-2-5(6(8)9)7-10-4/h2H,3H2,1H3,(H,8,9)
InChIKeyLJFZDHDNTDACLW-UHFFFAOYSA-N
MW173.19 g/mol
LogP1.24
Rot. Bonds3

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

5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid (PubChem CID 13124958) has the molecular formula C6H7NO3S and a molecular weight of 173.19 g/mol. Its IUPAC name is 5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
PubChem CID13124958
Molecular FormulaC6H7NO3S
Molecular Weight173.19 g/mol
Exact Mass173.01
IUPAC Name5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
SMILESCSCc1cc(C(=O)O)no1
InChIInChI=1S/C6H7NO3S/c1-11-3-4-2-5(6(8)9)7-10-4/h2H,3H2,1H3,(H,8,9)
InChIKeyLJFZDHDNTDACLW-UHFFFAOYSA-N
XLogP1.24
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid (CID 13124958) is 5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid is CSCc1cc(C(=O)O)no1.
What is the InChIKey of 5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is LJFZDHDNTDACLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3S/c1-11-3-4-2-5(6(8)9)7-10-4/h2H,3H2,1H3,(H,8,9).
What are the key properties of 5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid?
5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 173.19 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 13124958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).