2-(3-methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylic acid

C9H12O5S — CID 22155020

IUPAC2-(3-methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylic acid
SMILESCOC(=O)CCC1(C(=O)O)SCCC1=O
InChIInChI=1S/C9H12O5S/c1-14-7(11)2-4-9(8(12)13)6(10)3-5-15-9/h2-5H2,1H3,(H,12,13)
InChIKeyPPPZMYYCUZUDAK-UHFFFAOYSA-N
MW232.26 g/mol
LogP0.47
Rot. Bonds4

About 2-(3-methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylic acid

2-(3-methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylic acid (PubChem CID 22155020) has the molecular formula C9H12O5S and a molecular weight of 232.26 g/mol. Its IUPAC name is 2-(3-methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylic acid
PubChem CID22155020
Molecular FormulaC9H12O5S
Molecular Weight232.26 g/mol
Exact Mass232.04
IUPAC Name2-(3-methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylic acid
SMILESCOC(=O)CCC1(C(=O)O)SCCC1=O
InChIInChI=1S/C9H12O5S/c1-14-7(11)2-4-9(8(12)13)6(10)3-5-15-9/h2-5H2,1H3,(H,12,13)
InChIKeyPPPZMYYCUZUDAK-UHFFFAOYSA-N
XLogP0.47
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylic acid?
The IUPAC name of 2-(3-methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylic acid (CID 22155020) is 2-(3-methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylic acid.
What is the SMILES notation for 2-(3-methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylic acid?
The canonical SMILES for 2-(3-methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylic acid is COC(=O)CCC1(C(=O)O)SCCC1=O.
What is the InChIKey of 2-(3-methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylic acid?
The InChIKey is PPPZMYYCUZUDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5S/c1-14-7(11)2-4-9(8(12)13)6(10)3-5-15-9/h2-5H2,1H3,(H,12,13).
What are the key properties of 2-(3-methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylic acid?
2-(3-methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylic acid has a molecular weight of 232.26 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylic acid is sourced from PubChem (CID 22155020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).