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

C14H14N2O4S — CID 83191926

IUPAC4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
SMILESOC1CSCC1c1nc(C2COc3ccccc3O2)no1
InChIInChI=1S/C14H14N2O4S/c17-9-7-21-6-8(9)14-15-13(16-20-14)12-5-18-10-3-1-2-4-11(10)19-12/h1-4,8-9,12,17H,5-7H2
InChIKeyNXQAYNSTZXTEPR-UHFFFAOYSA-N
MW306.34 g/mol
LogP1.77
Rot. Bonds2

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

4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol (PubChem CID 83191926) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol.

Molecular Properties

Compound Name4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
PubChem CID83191926
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
SMILESOC1CSCC1c1nc(C2COc3ccccc3O2)no1
InChIInChI=1S/C14H14N2O4S/c17-9-7-21-6-8(9)14-15-13(16-20-14)12-5-18-10-3-1-2-4-11(10)19-12/h1-4,8-9,12,17H,5-7H2
InChIKeyNXQAYNSTZXTEPR-UHFFFAOYSA-N
XLogP1.77
TPSA77.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol with MolForge

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Related Compounds

3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole
CID 97330359
4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 106602068
4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83201621
5-(1-chloroethyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazole
CID 65353525
4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83200552
4-[3-(4-tert-butylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83191927
N-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-amine
CID 65351587
4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65352142
1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65351994
3-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-3-yl]morpholine
CID 103971723
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 60916956
4-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83200871

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
The IUPAC name of 4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol (CID 83191926) is 4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol.
What is the SMILES notation for 4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
The canonical SMILES for 4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol is OC1CSCC1c1nc(C2COc3ccccc3O2)no1.
What is the InChIKey of 4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
The InChIKey is NXQAYNSTZXTEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c17-9-7-21-6-8(9)14-15-13(16-20-14)12-5-18-10-3-1-2-4-11(10)19-12/h1-4,8-9,12,17H,5-7H2.
What are the key properties of 4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol has a molecular weight of 306.34 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol is sourced from PubChem (CID 83191926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).