4-pentanoyl-1,3,4-oxathiazolidin-5-one

C7H11NO3S — CID 170058795

IUPAC4-pentanoyl-1,3,4-oxathiazolidin-5-one
SMILESCCCCC(=O)N1SCOC1=O
InChIInChI=1S/C7H11NO3S/c1-2-3-4-6(9)8-7(10)11-5-12-8/h2-5H2,1H3
InChIKeyPJJJDOGWNRBEEJ-UHFFFAOYSA-N
MW189.24 g/mol
LogP1.76
Rot. Bonds3

About 4-pentanoyl-1,3,4-oxathiazolidin-5-one

4-pentanoyl-1,3,4-oxathiazolidin-5-one (PubChem CID 170058795) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 4-pentanoyl-1,3,4-oxathiazolidin-5-one.

Molecular Properties

Compound Name4-pentanoyl-1,3,4-oxathiazolidin-5-one
PubChem CID170058795
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Name4-pentanoyl-1,3,4-oxathiazolidin-5-one
SMILESCCCCC(=O)N1SCOC1=O
InChIInChI=1S/C7H11NO3S/c1-2-3-4-6(9)8-7(10)11-5-12-8/h2-5H2,1H3
InChIKeyPJJJDOGWNRBEEJ-UHFFFAOYSA-N
XLogP1.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-pentanoyl-1,3,4-oxathiazolidin-5-one?
The IUPAC name of 4-pentanoyl-1,3,4-oxathiazolidin-5-one (CID 170058795) is 4-pentanoyl-1,3,4-oxathiazolidin-5-one.
What is the SMILES notation for 4-pentanoyl-1,3,4-oxathiazolidin-5-one?
The canonical SMILES for 4-pentanoyl-1,3,4-oxathiazolidin-5-one is CCCCC(=O)N1SCOC1=O.
What is the InChIKey of 4-pentanoyl-1,3,4-oxathiazolidin-5-one?
The InChIKey is PJJJDOGWNRBEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S/c1-2-3-4-6(9)8-7(10)11-5-12-8/h2-5H2,1H3.
What are the key properties of 4-pentanoyl-1,3,4-oxathiazolidin-5-one?
4-pentanoyl-1,3,4-oxathiazolidin-5-one has a molecular weight of 189.24 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentanoyl-1,3,4-oxathiazolidin-5-one is sourced from PubChem (CID 170058795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).