4-(1,3-oxazol-2-ylsulfanyl)butanoic acid

C7H9NO3S — CID 106920685

IUPAC4-(1,3-oxazol-2-ylsulfanyl)butanoic acid
SMILESO=C(O)CCCSc1ncco1
InChIInChI=1S/C7H9NO3S/c9-6(10)2-1-5-12-7-8-3-4-11-7/h3-4H,1-2,5H2,(H,9,10)
InChIKeyJECRSIAUIKEROX-UHFFFAOYSA-N
MW187.22 g/mol
LogP1.63
Rot. Bonds5

About 4-(1,3-oxazol-2-ylsulfanyl)butanoic acid

4-(1,3-oxazol-2-ylsulfanyl)butanoic acid (PubChem CID 106920685) has the molecular formula C7H9NO3S and a molecular weight of 187.22 g/mol. Its IUPAC name is 4-(1,3-oxazol-2-ylsulfanyl)butanoic acid.

Molecular Properties

Compound Name4-(1,3-oxazol-2-ylsulfanyl)butanoic acid
PubChem CID106920685
Molecular FormulaC7H9NO3S
Molecular Weight187.22 g/mol
Exact Mass187.03
IUPAC Name4-(1,3-oxazol-2-ylsulfanyl)butanoic acid
SMILESO=C(O)CCCSc1ncco1
InChIInChI=1S/C7H9NO3S/c9-6(10)2-1-5-12-7-8-3-4-11-7/h3-4H,1-2,5H2,(H,9,10)
InChIKeyJECRSIAUIKEROX-UHFFFAOYSA-N
XLogP1.63
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-oxazol-2-ylsulfanyl)butanoic acid?
The IUPAC name of 4-(1,3-oxazol-2-ylsulfanyl)butanoic acid (CID 106920685) is 4-(1,3-oxazol-2-ylsulfanyl)butanoic acid.
What is the SMILES notation for 4-(1,3-oxazol-2-ylsulfanyl)butanoic acid?
The canonical SMILES for 4-(1,3-oxazol-2-ylsulfanyl)butanoic acid is O=C(O)CCCSc1ncco1.
What is the InChIKey of 4-(1,3-oxazol-2-ylsulfanyl)butanoic acid?
The InChIKey is JECRSIAUIKEROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S/c9-6(10)2-1-5-12-7-8-3-4-11-7/h3-4H,1-2,5H2,(H,9,10).
What are the key properties of 4-(1,3-oxazol-2-ylsulfanyl)butanoic acid?
4-(1,3-oxazol-2-ylsulfanyl)butanoic acid has a molecular weight of 187.22 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-oxazol-2-ylsulfanyl)butanoic acid is sourced from PubChem (CID 106920685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).