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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Related Compounds

N-ethyl-4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83192086
4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83200610
N-methyl-4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 66235822
5-(oxan-4-yl)-3-(phenoxymethyl)-1,2,4-oxadiazole
CID 138999515
4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83200548
4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83201686
5-[(2R,5S)-5-methyloxolan-2-yl]-3-(phenoxymethyl)-1,2,4-oxadiazole
CID 129381348
cis-(1S,3R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 106323295
5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(phenoxymethyl)-1,2,4-oxadiazole
CID 154735478
4-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83201042
2,2-dimethyl-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 64837289
[(2R,5R)-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]oxolan-2-yl]methanamine
CID 129372919

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).