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

C12H11BrN2O3S — CID 136857815

IUPAC4-bromo-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol
SMILESOc1ccc(Br)cc1-c1nc(C2CSCCO2)no1
InChIInChI=1S/C12H11BrN2O3S/c13-7-1-2-9(16)8(5-7)12-14-11(15-18-12)10-6-19-4-3-17-10/h1-2,5,10,16H,3-4,6H2
InChIKeyVIWGABYKPZJQKE-UHFFFAOYSA-N
MW343.20 g/mol
LogP3.01
Rot. Bonds2

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

4-bromo-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 136857815) has the molecular formula C12H11BrN2O3S and a molecular weight of 343.20 g/mol. Its IUPAC name is 4-bromo-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol
PubChem CID136857815
Molecular FormulaC12H11BrN2O3S
Molecular Weight343.20 g/mol
Exact Mass341.97
IUPAC Name4-bromo-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol
SMILESOc1ccc(Br)cc1-c1nc(C2CSCCO2)no1
InChIInChI=1S/C12H11BrN2O3S/c13-7-1-2-9(16)8(5-7)12-14-11(15-18-12)10-6-19-4-3-17-10/h1-2,5,10,16H,3-4,6H2
InChIKeyVIWGABYKPZJQKE-UHFFFAOYSA-N
XLogP3.01
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-bromo-5-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 104938539
2-amino-5-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 79963501
2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,4-diol
CID 136904175
4-bromo-2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136885770
3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 79965813
3-methyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104693249
4-bromo-2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136871125
4-bromo-2-[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136885773
4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136904136
2-[3-(4-ethylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,4-diol
CID 136904167
4-bromo-2-[3-(4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136809735
5-bromo-2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 65353742

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 4-bromo-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol (CID 136857815) is 4-bromo-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 4-bromo-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 4-bromo-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol is Oc1ccc(Br)cc1-c1nc(C2CSCCO2)no1.
What is the InChIKey of 4-bromo-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is VIWGABYKPZJQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3S/c13-7-1-2-9(16)8(5-7)12-14-11(15-18-12)10-6-19-4-3-17-10/h1-2,5,10,16H,3-4,6H2.
What are the key properties of 4-bromo-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol?
4-bromo-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 343.20 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 136857815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).