3-(1,2-oxazol-5-ylmethylamino)thiolan-2-one

C8H10N2O2S — CID 131065624

IUPAC3-(1,2-oxazol-5-ylmethylamino)thiolan-2-one
SMILESO=C1SCCC1NCc1ccno1
InChIInChI=1S/C8H10N2O2S/c11-8-7(2-4-13-8)9-5-6-1-3-10-12-6/h1,3,7,9H,2,4-5H2
InChIKeyFFRBSSUBYOQNLZ-UHFFFAOYSA-N
MW198.25 g/mol
LogP0.80
Rot. Bonds3

About 3-(1,2-oxazol-5-ylmethylamino)thiolan-2-one

3-(1,2-oxazol-5-ylmethylamino)thiolan-2-one (PubChem CID 131065624) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is 3-(1,2-oxazol-5-ylmethylamino)thiolan-2-one.

Molecular Properties

Compound Name3-(1,2-oxazol-5-ylmethylamino)thiolan-2-one
PubChem CID131065624
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC Name3-(1,2-oxazol-5-ylmethylamino)thiolan-2-one
SMILESO=C1SCCC1NCc1ccno1
InChIInChI=1S/C8H10N2O2S/c11-8-7(2-4-13-8)9-5-6-1-3-10-12-6/h1,3,7,9H,2,4-5H2
InChIKeyFFRBSSUBYOQNLZ-UHFFFAOYSA-N
XLogP0.80
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2-oxazol-5-ylmethylamino)thiolan-2-one?
The IUPAC name of 3-(1,2-oxazol-5-ylmethylamino)thiolan-2-one (CID 131065624) is 3-(1,2-oxazol-5-ylmethylamino)thiolan-2-one.
What is the SMILES notation for 3-(1,2-oxazol-5-ylmethylamino)thiolan-2-one?
The canonical SMILES for 3-(1,2-oxazol-5-ylmethylamino)thiolan-2-one is O=C1SCCC1NCc1ccno1.
What is the InChIKey of 3-(1,2-oxazol-5-ylmethylamino)thiolan-2-one?
The InChIKey is FFRBSSUBYOQNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S/c11-8-7(2-4-13-8)9-5-6-1-3-10-12-6/h1,3,7,9H,2,4-5H2.
What are the key properties of 3-(1,2-oxazol-5-ylmethylamino)thiolan-2-one?
3-(1,2-oxazol-5-ylmethylamino)thiolan-2-one has a molecular weight of 198.25 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-oxazol-5-ylmethylamino)thiolan-2-one is sourced from PubChem (CID 131065624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).