3-oxo-3-[2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yloxy]propanoic acid

C12H16O4S — CID 149401979

IUPAC3-oxo-3-[2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yloxy]propanoic acid
SMILESCC(C)(OC(=O)CC(=O)O)C1CC2C=CC1S2
InChIInChI=1S/C12H16O4S/c1-12(2,16-11(15)6-10(13)14)8-5-7-3-4-9(8)17-7/h3-4,7-9H,5-6H2,1-2H3,(H,13,14)
InChIKeyYPONZXDLGIIYHI-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.84
Rot. Bonds4

About 3-oxo-3-[2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yloxy]propanoic acid

3-oxo-3-[2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yloxy]propanoic acid (PubChem CID 149401979) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 3-oxo-3-[2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yloxy]propanoic acid.

Molecular Properties

Compound Name3-oxo-3-[2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yloxy]propanoic acid
PubChem CID149401979
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name3-oxo-3-[2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yloxy]propanoic acid
SMILESCC(C)(OC(=O)CC(=O)O)C1CC2C=CC1S2
InChIInChI=1S/C12H16O4S/c1-12(2,16-11(15)6-10(13)14)8-5-7-3-4-9(8)17-7/h3-4,7-9H,5-6H2,1-2H3,(H,13,14)
InChIKeyYPONZXDLGIIYHI-UHFFFAOYSA-N
XLogP1.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yloxy]propanoic acid?
The IUPAC name of 3-oxo-3-[2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yloxy]propanoic acid (CID 149401979) is 3-oxo-3-[2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yloxy]propanoic acid.
What is the SMILES notation for 3-oxo-3-[2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yloxy]propanoic acid?
The canonical SMILES for 3-oxo-3-[2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yloxy]propanoic acid is CC(C)(OC(=O)CC(=O)O)C1CC2C=CC1S2.
What is the InChIKey of 3-oxo-3-[2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yloxy]propanoic acid?
The InChIKey is YPONZXDLGIIYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-12(2,16-11(15)6-10(13)14)8-5-7-3-4-9(8)17-7/h3-4,7-9H,5-6H2,1-2H3,(H,13,14).
What are the key properties of 3-oxo-3-[2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yloxy]propanoic acid?
3-oxo-3-[2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yloxy]propanoic acid has a molecular weight of 256.32 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yloxy]propanoic acid is sourced from PubChem (CID 149401979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).