5-(1,1-dioxothian-3-yl)-1,3-oxazol-2-amine

C8H12N2O3S — CID 115029581

IUPAC5-(1,1-dioxothian-3-yl)-1,3-oxazol-2-amine
SMILESNc1ncc(C2CCCS(=O)(=O)C2)o1
InChIInChI=1S/C8H12N2O3S/c9-8-10-4-7(13-8)6-2-1-3-14(11,12)5-6/h4,6H,1-3,5H2,(H2,9,10)
InChIKeyNEDZVBDMTDDNCA-UHFFFAOYSA-N
MW216.26 g/mol
LogP0.55
Rot. Bonds1

About 5-(1,1-dioxothian-3-yl)-1,3-oxazol-2-amine

5-(1,1-dioxothian-3-yl)-1,3-oxazol-2-amine (PubChem CID 115029581) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is 5-(1,1-dioxothian-3-yl)-1,3-oxazol-2-amine.

Molecular Properties

Compound Name5-(1,1-dioxothian-3-yl)-1,3-oxazol-2-amine
PubChem CID115029581
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name5-(1,1-dioxothian-3-yl)-1,3-oxazol-2-amine
SMILESNc1ncc(C2CCCS(=O)(=O)C2)o1
InChIInChI=1S/C8H12N2O3S/c9-8-10-4-7(13-8)6-2-1-3-14(11,12)5-6/h4,6H,1-3,5H2,(H2,9,10)
InChIKeyNEDZVBDMTDDNCA-UHFFFAOYSA-N
XLogP0.55
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxothian-3-yl)-1,3-oxazol-2-amine?
The IUPAC name of 5-(1,1-dioxothian-3-yl)-1,3-oxazol-2-amine (CID 115029581) is 5-(1,1-dioxothian-3-yl)-1,3-oxazol-2-amine.
What is the SMILES notation for 5-(1,1-dioxothian-3-yl)-1,3-oxazol-2-amine?
The canonical SMILES for 5-(1,1-dioxothian-3-yl)-1,3-oxazol-2-amine is Nc1ncc(C2CCCS(=O)(=O)C2)o1.
What is the InChIKey of 5-(1,1-dioxothian-3-yl)-1,3-oxazol-2-amine?
The InChIKey is NEDZVBDMTDDNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c9-8-10-4-7(13-8)6-2-1-3-14(11,12)5-6/h4,6H,1-3,5H2,(H2,9,10).
What are the key properties of 5-(1,1-dioxothian-3-yl)-1,3-oxazol-2-amine?
5-(1,1-dioxothian-3-yl)-1,3-oxazol-2-amine has a molecular weight of 216.26 g/mol, XLogP of 0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxothian-3-yl)-1,3-oxazol-2-amine is sourced from PubChem (CID 115029581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).