3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)propanoic acid

C7H11NO4S — CID 62230980

IUPAC3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)propanoic acid
SMILESO=C(O)CC(=O)N1CCS(=O)CC1
InChIInChI=1S/C7H11NO4S/c9-6(5-7(10)11)8-1-3-13(12)4-2-8/h1-5H2,(H,10,11)
InChIKeyGGOGVPIRIZQMHR-UHFFFAOYSA-N
MW205.23 g/mol
LogP-0.95
Rot. Bonds2

About 3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)propanoic acid

3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)propanoic acid (PubChem CID 62230980) has the molecular formula C7H11NO4S and a molecular weight of 205.23 g/mol. Its IUPAC name is 3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)propanoic acid.

Molecular Properties

Compound Name3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)propanoic acid
PubChem CID62230980
Molecular FormulaC7H11NO4S
Molecular Weight205.23 g/mol
Exact Mass205.04
IUPAC Name3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)propanoic acid
SMILESO=C(O)CC(=O)N1CCS(=O)CC1
InChIInChI=1S/C7H11NO4S/c9-6(5-7(10)11)8-1-3-13(12)4-2-8/h1-5H2,(H,10,11)
InChIKeyGGOGVPIRIZQMHR-UHFFFAOYSA-N
XLogP-0.95
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)propanoic acid?
The IUPAC name of 3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)propanoic acid (CID 62230980) is 3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)propanoic acid.
What is the SMILES notation for 3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)propanoic acid?
The canonical SMILES for 3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)propanoic acid is O=C(O)CC(=O)N1CCS(=O)CC1.
What is the InChIKey of 3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)propanoic acid?
The InChIKey is GGOGVPIRIZQMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4S/c9-6(5-7(10)11)8-1-3-13(12)4-2-8/h1-5H2,(H,10,11).
What are the key properties of 3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)propanoic acid?
3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)propanoic acid has a molecular weight of 205.23 g/mol, XLogP of -0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)propanoic acid is sourced from PubChem (CID 62230980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).