2-amino-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]phenol

C12H13N3O2S — CID 136872316

IUPAC2-amino-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
SMILESNc1cc(-c2nc(C3CCCS3)no2)ccc1O
InChIInChI=1S/C12H13N3O2S/c13-8-6-7(3-4-9(8)16)12-14-11(15-17-12)10-2-1-5-18-10/h3-4,6,10,16H,1-2,5,13H2
InChIKeyOZDOUCUIMJPJJW-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.59
Rot. Bonds2

About 2-amino-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]phenol

2-amino-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 136872316) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-amino-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name2-amino-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
PubChem CID136872316
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name2-amino-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
SMILESNc1cc(-c2nc(C3CCCS3)no2)ccc1O
InChIInChI=1S/C12H13N3O2S/c13-8-6-7(3-4-9(8)16)12-14-11(15-17-12)10-2-1-5-18-10/h3-4,6,10,16H,1-2,5,13H2
InChIKeyOZDOUCUIMJPJJW-UHFFFAOYSA-N
XLogP2.59
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

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-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 107706860
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-(thian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 80620090
4-fluoro-3-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 80621183
2-amino-4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136872268
3-chloro-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 80621088
4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904556
3-fluoro-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136827660
2-bromo-5-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 107813781

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 2-amino-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]phenol (CID 136872316) is 2-amino-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 2-amino-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 2-amino-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]phenol is Nc1cc(-c2nc(C3CCCS3)no2)ccc1O.
What is the InChIKey of 2-amino-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is OZDOUCUIMJPJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c13-8-6-7(3-4-9(8)16)12-14-11(15-17-12)10-2-1-5-18-10/h3-4,6,10,16H,1-2,5,13H2.
What are the key properties of 2-amino-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]phenol?
2-amino-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 263.32 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 136872316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).