4-(1,2-oxazol-5-ylmethylamino)-1,1-dioxothiolan-3-ol

C8H12N2O4S — CID 106418044

IUPAC4-(1,2-oxazol-5-ylmethylamino)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CC(O)C(NCc2ccno2)C1
InChIInChI=1S/C8H12N2O4S/c11-8-5-15(12,13)4-7(8)9-3-6-1-2-10-14-6/h1-2,7-9,11H,3-5H2
InChIKeyAEXKVVFXUQHIAQ-UHFFFAOYSA-N
MW232.26 g/mol
LogP-1.08
Rot. Bonds3

About 4-(1,2-oxazol-5-ylmethylamino)-1,1-dioxothiolan-3-ol

4-(1,2-oxazol-5-ylmethylamino)-1,1-dioxothiolan-3-ol (PubChem CID 106418044) has the molecular formula C8H12N2O4S and a molecular weight of 232.26 g/mol. Its IUPAC name is 4-(1,2-oxazol-5-ylmethylamino)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-(1,2-oxazol-5-ylmethylamino)-1,1-dioxothiolan-3-ol
PubChem CID106418044
Molecular FormulaC8H12N2O4S
Molecular Weight232.26 g/mol
Exact Mass232.05
IUPAC Name4-(1,2-oxazol-5-ylmethylamino)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CC(O)C(NCc2ccno2)C1
InChIInChI=1S/C8H12N2O4S/c11-8-5-15(12,13)4-7(8)9-3-6-1-2-10-14-6/h1-2,7-9,11H,3-5H2
InChIKeyAEXKVVFXUQHIAQ-UHFFFAOYSA-N
XLogP-1.08
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 5-1.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2-oxazol-5-ylmethylamino)-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-(1,2-oxazol-5-ylmethylamino)-1,1-dioxothiolan-3-ol (CID 106418044) is 4-(1,2-oxazol-5-ylmethylamino)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-(1,2-oxazol-5-ylmethylamino)-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-(1,2-oxazol-5-ylmethylamino)-1,1-dioxothiolan-3-ol is O=S1(=O)CC(O)C(NCc2ccno2)C1.
What is the InChIKey of 4-(1,2-oxazol-5-ylmethylamino)-1,1-dioxothiolan-3-ol?
The InChIKey is AEXKVVFXUQHIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4S/c11-8-5-15(12,13)4-7(8)9-3-6-1-2-10-14-6/h1-2,7-9,11H,3-5H2.
What are the key properties of 4-(1,2-oxazol-5-ylmethylamino)-1,1-dioxothiolan-3-ol?
4-(1,2-oxazol-5-ylmethylamino)-1,1-dioxothiolan-3-ol has a molecular weight of 232.26 g/mol, XLogP of -1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-oxazol-5-ylmethylamino)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 106418044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).