2-(1,3-oxazol-2-ylsulfanyl)butanoic acid

C7H9NO3S — CID 106920684

IUPAC2-(1,3-oxazol-2-ylsulfanyl)butanoic acid
SMILESCCC(Sc1ncco1)C(=O)O
InChIInChI=1S/C7H9NO3S/c1-2-5(6(9)10)12-7-8-3-4-11-7/h3-5H,2H2,1H3,(H,9,10)
InChIKeyNGPKVYFYLPQBRL-UHFFFAOYSA-N
MW187.22 g/mol
LogP1.63
Rot. Bonds4

About 2-(1,3-oxazol-2-ylsulfanyl)butanoic acid

2-(1,3-oxazol-2-ylsulfanyl)butanoic acid (PubChem CID 106920684) has the molecular formula C7H9NO3S and a molecular weight of 187.22 g/mol. Its IUPAC name is 2-(1,3-oxazol-2-ylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-(1,3-oxazol-2-ylsulfanyl)butanoic acid
PubChem CID106920684
Molecular FormulaC7H9NO3S
Molecular Weight187.22 g/mol
Exact Mass187.03
IUPAC Name2-(1,3-oxazol-2-ylsulfanyl)butanoic acid
SMILESCCC(Sc1ncco1)C(=O)O
InChIInChI=1S/C7H9NO3S/c1-2-5(6(9)10)12-7-8-3-4-11-7/h3-5H,2H2,1H3,(H,9,10)
InChIKeyNGPKVYFYLPQBRL-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 2-(1,3-oxazol-2-ylsulfanyl)butanoic acid?
The IUPAC name of 2-(1,3-oxazol-2-ylsulfanyl)butanoic acid (CID 106920684) is 2-(1,3-oxazol-2-ylsulfanyl)butanoic acid.
What is the SMILES notation for 2-(1,3-oxazol-2-ylsulfanyl)butanoic acid?
The canonical SMILES for 2-(1,3-oxazol-2-ylsulfanyl)butanoic acid is CCC(Sc1ncco1)C(=O)O.
What is the InChIKey of 2-(1,3-oxazol-2-ylsulfanyl)butanoic acid?
The InChIKey is NGPKVYFYLPQBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S/c1-2-5(6(9)10)12-7-8-3-4-11-7/h3-5H,2H2,1H3,(H,9,10).
What are the key properties of 2-(1,3-oxazol-2-ylsulfanyl)butanoic acid?
2-(1,3-oxazol-2-ylsulfanyl)butanoic 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 2-(1,3-oxazol-2-ylsulfanyl)butanoic acid is sourced from PubChem (CID 106920684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).