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

C12H11BrN2O3S — CID 104938539

IUPAC2-bromo-5-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol
SMILESOc1cc(-c2nc(C3CSCCO3)no2)ccc1Br
InChIInChI=1S/C12H11BrN2O3S/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,3-4,6H2
InChIKeyMEXIHRBNMNXOJY-UHFFFAOYSA-N
MW343.20 g/mol
LogP3.01
Rot. Bonds2

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

2-bromo-5-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 104938539) has the molecular formula C12H11BrN2O3S and a molecular weight of 343.20 g/mol. Its IUPAC name is 2-bromo-5-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name2-bromo-5-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol
PubChem CID104938539
Molecular FormulaC12H11BrN2O3S
Molecular Weight343.20 g/mol
Exact Mass341.97
IUPAC Name2-bromo-5-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol
SMILESOc1cc(-c2nc(C3CSCCO3)no2)ccc1Br
InChIInChI=1S/C12H11BrN2O3S/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,3-4,6H2
InChIKeyMEXIHRBNMNXOJY-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-amino-5-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 79963501
4-bromo-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136857815
2-bromo-5-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 104938053
3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 79965813
2-bromo-5-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 107037383
3-methyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104693249
2-bromo-5-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 107813781
3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-amine
CID 79962782
2-bromo-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 104938026
2-bromo-5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 104938517
2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 79966199
2-methyl-4-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136751355

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 2-bromo-5-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol (CID 104938539) is 2-bromo-5-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 2-bromo-5-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 2-bromo-5-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol is Oc1cc(-c2nc(C3CSCCO3)no2)ccc1Br.
What is the InChIKey of 2-bromo-5-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is MEXIHRBNMNXOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3S/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,3-4,6H2.
What are the key properties of 2-bromo-5-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol?
2-bromo-5-[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 2-bromo-5-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 104938539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).