3-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]propanoic acid

C10H15NO3S — CID 25248490

IUPAC3-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]propanoic acid
SMILESCC(C)c1cc(CSCCC(=O)O)no1
InChIInChI=1S/C10H15NO3S/c1-7(2)9-5-8(11-14-9)6-15-4-3-10(12)13/h5,7H,3-4,6H2,1-2H3,(H,12,13)
InChIKeyGHEZXWRLPKMYMM-UHFFFAOYSA-N
MW229.30 g/mol
LogP2.51
Rot. Bonds6

About 3-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]propanoic acid

3-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]propanoic acid (PubChem CID 25248490) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 3-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]propanoic acid
PubChem CID25248490
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name3-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]propanoic acid
SMILESCC(C)c1cc(CSCCC(=O)O)no1
InChIInChI=1S/C10H15NO3S/c1-7(2)9-5-8(11-14-9)6-15-4-3-10(12)13/h5,7H,3-4,6H2,1-2H3,(H,12,13)
InChIKeyGHEZXWRLPKMYMM-UHFFFAOYSA-N
XLogP2.51
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 52.51
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 3-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 3-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]propanoic acid (CID 25248490) is 3-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]propanoic acid is CC(C)c1cc(CSCCC(=O)O)no1.
What is the InChIKey of 3-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]propanoic acid?
The InChIKey is GHEZXWRLPKMYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-7(2)9-5-8(11-14-9)6-15-4-3-10(12)13/h5,7H,3-4,6H2,1-2H3,(H,12,13).
What are the key properties of 3-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]propanoic acid?
3-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]propanoic acid has a molecular weight of 229.30 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 25248490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).