2-(1,2-oxazol-5-ylmethylsulfanyl)butanoic acid

C8H11NO3S — CID 105353154

IUPAC2-(1,2-oxazol-5-ylmethylsulfanyl)butanoic acid
SMILESCCC(SCc1ccno1)C(=O)O
InChIInChI=1S/C8H11NO3S/c1-2-7(8(10)11)13-5-6-3-4-9-12-6/h3-4,7H,2,5H2,1H3,(H,10,11)
InChIKeyDPYSQJIJLQGBGK-UHFFFAOYSA-N
MW201.25 g/mol
LogP1.77
Rot. Bonds5

About 2-(1,2-oxazol-5-ylmethylsulfanyl)butanoic acid

2-(1,2-oxazol-5-ylmethylsulfanyl)butanoic acid (PubChem CID 105353154) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 2-(1,2-oxazol-5-ylmethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-(1,2-oxazol-5-ylmethylsulfanyl)butanoic acid
PubChem CID105353154
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name2-(1,2-oxazol-5-ylmethylsulfanyl)butanoic acid
SMILESCCC(SCc1ccno1)C(=O)O
InChIInChI=1S/C8H11NO3S/c1-2-7(8(10)11)13-5-6-3-4-9-12-6/h3-4,7H,2,5H2,1H3,(H,10,11)
InChIKeyDPYSQJIJLQGBGK-UHFFFAOYSA-N
XLogP1.77
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-oxazol-5-ylmethylsulfanyl)butanoic acid?
The IUPAC name of 2-(1,2-oxazol-5-ylmethylsulfanyl)butanoic acid (CID 105353154) is 2-(1,2-oxazol-5-ylmethylsulfanyl)butanoic acid.
What is the SMILES notation for 2-(1,2-oxazol-5-ylmethylsulfanyl)butanoic acid?
The canonical SMILES for 2-(1,2-oxazol-5-ylmethylsulfanyl)butanoic acid is CCC(SCc1ccno1)C(=O)O.
What is the InChIKey of 2-(1,2-oxazol-5-ylmethylsulfanyl)butanoic acid?
The InChIKey is DPYSQJIJLQGBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-2-7(8(10)11)13-5-6-3-4-9-12-6/h3-4,7H,2,5H2,1H3,(H,10,11).
What are the key properties of 2-(1,2-oxazol-5-ylmethylsulfanyl)butanoic acid?
2-(1,2-oxazol-5-ylmethylsulfanyl)butanoic acid has a molecular weight of 201.25 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-oxazol-5-ylmethylsulfanyl)butanoic acid is sourced from PubChem (CID 105353154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).