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

C13H14N2O3S — CID 83200622

IUPAC4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
SMILESOC1CSCC1c1nc(COc2ccccc2)no1
InChIInChI=1S/C13H14N2O3S/c16-11-8-19-7-10(11)13-14-12(15-18-13)6-17-9-4-2-1-3-5-9/h1-5,10-11,16H,6-8H2
InChIKeyRTEMEMYIWIUKFG-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.84
Rot. Bonds4

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

4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol (PubChem CID 83200622) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol.

Molecular Properties

Compound Name4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
PubChem CID83200622
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
SMILESOC1CSCC1c1nc(COc2ccccc2)no1
InChIInChI=1S/C13H14N2O3S/c16-11-8-19-7-10(11)13-14-12(15-18-13)6-17-9-4-2-1-3-5-9/h1-5,10-11,16H,6-8H2
InChIKeyRTEMEMYIWIUKFG-UHFFFAOYSA-N
XLogP1.84
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.84
H-Bond Donors ≤ 51
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-ol?
The IUPAC name of 4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol (CID 83200622) is 4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol.
What is the SMILES notation for 4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
The canonical SMILES for 4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol is OC1CSCC1c1nc(COc2ccccc2)no1.
What is the InChIKey of 4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
The InChIKey is RTEMEMYIWIUKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c16-11-8-19-7-10(11)13-14-12(15-18-13)6-17-9-4-2-1-3-5-9/h1-5,10-11,16H,6-8H2.
What are the key properties of 4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol has a molecular weight of 278.33 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 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-ol is sourced from PubChem (CID 83200622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).