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

C13H12F2N2O2S — CID 83201042

IUPAC4-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-ol
SMILESOC1CSCC1c1nc(Cc2cc(F)cc(F)c2)no1
InChIInChI=1S/C13H12F2N2O2S/c14-8-1-7(2-9(15)4-8)3-12-16-13(19-17-12)10-5-20-6-11(10)18/h1-2,4,10-11,18H,3,5-6H2
InChIKeyLTDHNBLCDUYBAN-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.13
Rot. Bonds3

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

4-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-ol (PubChem CID 83201042) has the molecular formula C13H12F2N2O2S and a molecular weight of 298.31 g/mol. Its IUPAC name is 4-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-ol.

Molecular Properties

Compound Name4-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-ol
PubChem CID83201042
Molecular FormulaC13H12F2N2O2S
Molecular Weight298.31 g/mol
Exact Mass298.06
IUPAC Name4-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-ol
SMILESOC1CSCC1c1nc(Cc2cc(F)cc(F)c2)no1
InChIInChI=1S/C13H12F2N2O2S/c14-8-1-7(2-9(15)4-8)3-12-16-13(19-17-12)10-5-20-6-11(10)18/h1-2,4,10-11,18H,3,5-6H2
InChIKeyLTDHNBLCDUYBAN-UHFFFAOYSA-N
XLogP2.13
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-ethyl-4-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83191950
4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83201040
4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83200622
3-[(3,5-difluorophenyl)methyl]-5-(3-methylpiperidin-2-yl)-1,2,4-oxadiazole
CID 107070886
4-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine
CID 83191941
4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine
CID 83191951
3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
CID 106524202
1-cyclopropyl-1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 64667284
1-cyclopropyl-N-[[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine
CID 61496275
4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83201298

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
The IUPAC name of 4-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-ol (CID 83201042) is 4-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-ol.
What is the SMILES notation for 4-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
The canonical SMILES for 4-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-ol is OC1CSCC1c1nc(Cc2cc(F)cc(F)c2)no1.
What is the InChIKey of 4-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
The InChIKey is LTDHNBLCDUYBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2S/c14-8-1-7(2-9(15)4-8)3-12-16-13(19-17-12)10-5-20-6-11(10)18/h1-2,4,10-11,18H,3,5-6H2.
What are the key properties of 4-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
4-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-ol has a molecular weight of 298.31 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-ol is sourced from PubChem (CID 83201042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).