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

C12H12N2O3S2 — CID 136904175

IUPAC2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,4-diol
SMILESOc1ccc(O)c(-c2nc(C3CSCCS3)no2)c1
InChIInChI=1S/C12H12N2O3S2/c15-7-1-2-9(16)8(5-7)12-13-11(14-17-12)10-6-18-3-4-19-10/h1-2,5,10,15-16H,3-4,6H2
InChIKeyQYWAXIHEYVVLOU-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.67
Rot. Bonds2

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

2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,4-diol (PubChem CID 136904175) has the molecular formula C12H12N2O3S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,4-diol
PubChem CID136904175
Molecular FormulaC12H12N2O3S2
Molecular Weight296.37 g/mol
Exact Mass296.03
IUPAC Name2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,4-diol
SMILESOc1ccc(O)c(-c2nc(C3CSCCS3)no2)c1
InChIInChI=1S/C12H12N2O3S2/c15-7-1-2-9(16)8(5-7)12-13-11(14-17-12)10-6-18-3-4-19-10/h1-2,5,10,15-16H,3-4,6H2
InChIKeyQYWAXIHEYVVLOU-UHFFFAOYSA-N
XLogP2.67
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136904174
5-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-ol
CID 79965429
2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 79971455
4-bromo-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136857815
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
4-methyl-2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136935066
4-chloro-3-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 106503486
4-fluoro-2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136693112
4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83201621
2-[3-(4-ethylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,4-diol
CID 136904167
3-[(2R)-1,4-dithian-2-yl]-5-(oxan-4-yl)-1,2,4-oxadiazole
CID 100689851

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,4-diol?
The IUPAC name of 2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,4-diol (CID 136904175) is 2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,4-diol.
What is the SMILES notation for 2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,4-diol?
The canonical SMILES for 2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,4-diol is Oc1ccc(O)c(-c2nc(C3CSCCS3)no2)c1.
What is the InChIKey of 2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,4-diol?
The InChIKey is QYWAXIHEYVVLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S2/c15-7-1-2-9(16)8(5-7)12-13-11(14-17-12)10-6-18-3-4-19-10/h1-2,5,10,15-16H,3-4,6H2.
What are the key properties of 2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,4-diol?
2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,4-diol has a molecular weight of 296.37 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,4-diol is sourced from PubChem (CID 136904175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).