4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one

C13H12N2O3S — CID 83200610

IUPAC4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
SMILESO=C1CSCC1c1nc(COc2ccccc2)no1
InChIInChI=1S/C13H12N2O3S/c16-11-8-19-7-10(11)13-14-12(15-18-13)6-17-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyBJHUWZAYQGCBAY-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.05
Rot. Bonds4

About 4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one

4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one (PubChem CID 83200610) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one.

Molecular Properties

Compound Name4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
PubChem CID83200610
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
SMILESO=C1CSCC1c1nc(COc2ccccc2)no1
InChIInChI=1S/C13H12N2O3S/c16-11-8-19-7-10(11)13-14-12(15-18-13)6-17-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyBJHUWZAYQGCBAY-UHFFFAOYSA-N
XLogP2.05
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
The IUPAC name of 4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one (CID 83200610) is 4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one.
What is the SMILES notation for 4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
The canonical SMILES for 4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one is O=C1CSCC1c1nc(COc2ccccc2)no1.
What is the InChIKey of 4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
The InChIKey is BJHUWZAYQGCBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c16-11-8-19-7-10(11)13-14-12(15-18-13)6-17-9-4-2-1-3-5-9/h1-5,10H,6-8H2.
What are the key properties of 4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one has a molecular weight of 276.32 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one is sourced from PubChem (CID 83200610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).