5-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol

C12H12N2O3S — CID 107706860

IUPAC5-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
SMILESOc1cc(O)cc(-c2nc(C3CCCS3)no2)c1
InChIInChI=1S/C12H12N2O3S/c15-8-4-7(5-9(16)6-8)12-13-11(14-17-12)10-2-1-3-18-10/h4-6,10,15-16H,1-3H2
InChIKeyNCIGSHXLJZAXNY-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.72
Rot. Bonds2

About 5-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol

5-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol (PubChem CID 107706860) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 5-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
PubChem CID107706860
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name5-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
SMILESOc1cc(O)cc(-c2nc(C3CCCS3)no2)c1
InChIInChI=1S/C12H12N2O3S/c15-8-4-7(5-9(16)6-8)12-13-11(14-17-12)10-2-1-3-18-10/h4-6,10,15-16H,1-3H2
InChIKeyNCIGSHXLJZAXNY-UHFFFAOYSA-N
XLogP2.72
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136872316
3-fluoro-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136827660
5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 107706880
5-(2,3-dihydro-1H-isoindol-5-yl)-3-(thiolan-2-yl)-1,2,4-oxadiazole
CID 103999553
4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 80619993
5-[3-(2-bicyclo[2.2.1]heptanyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 107706931
2-methyl-5-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 80619996
2-chloro-4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 80620097
5-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-ol
CID 79965429
5-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 80620090
6-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]naphthalene-2-carbonitrile
CID 167827506
3-chloro-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 80621088

Frequently Asked Questions

What is the IUPAC name of 5-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol?
The IUPAC name of 5-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol (CID 107706860) is 5-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol.
What is the SMILES notation for 5-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol?
The canonical SMILES for 5-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol is Oc1cc(O)cc(-c2nc(C3CCCS3)no2)c1.
What is the InChIKey of 5-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol?
The InChIKey is NCIGSHXLJZAXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c15-8-4-7(5-9(16)6-8)12-13-11(14-17-12)10-2-1-3-18-10/h4-6,10,15-16H,1-3H2.
What are the key properties of 5-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol?
5-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol has a molecular weight of 264.31 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol is sourced from PubChem (CID 107706860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).