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

C12H13N3O3S — CID 79963501

IUPAC2-amino-5-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol
SMILESNc1ccc(-c2nc(C3CSCCO3)no2)cc1O
InChIInChI=1S/C12H13N3O3S/c13-8-2-1-7(5-9(8)16)12-14-11(15-18-12)10-6-19-4-3-17-10/h1-2,5,10,16H,3-4,6,13H2
InChIKeyWHXIYLBFOIMTHM-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.83
Rot. Bonds2

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

2-amino-5-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 79963501) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-amino-5-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name2-amino-5-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol
PubChem CID79963501
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name2-amino-5-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol
SMILESNc1ccc(-c2nc(C3CSCCO3)no2)cc1O
InChIInChI=1S/C12H13N3O3S/c13-8-2-1-7(5-9(8)16)12-14-11(15-18-12)10-6-19-4-3-17-10/h1-2,5,10,16H,3-4,6,13H2
InChIKeyWHXIYLBFOIMTHM-UHFFFAOYSA-N
XLogP1.83
TPSA94.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 2-amino-5-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol (CID 79963501) is 2-amino-5-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 2-amino-5-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 2-amino-5-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol is Nc1ccc(-c2nc(C3CSCCO3)no2)cc1O.
What is the InChIKey of 2-amino-5-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is WHXIYLBFOIMTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c13-8-2-1-7(5-9(8)16)12-14-11(15-18-12)10-6-19-4-3-17-10/h1-2,5,10,16H,3-4,6,13H2.
What are the key properties of 2-amino-5-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol?
2-amino-5-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 279.32 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 79963501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).