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

C12H12N2O3S2 — CID 136904174

IUPAC4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
SMILESOc1ccc(-c2nc(C3CSCCS3)no2)c(O)c1
InChIInChI=1S/C12H12N2O3S2/c15-7-1-2-8(9(16)5-7)12-13-11(14-17-12)10-6-18-3-4-19-10/h1-2,5,10,15-16H,3-4,6H2
InChIKeyCHJPSBWOMGQLBE-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.67
Rot. Bonds2

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

4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol (PubChem CID 136904174) has the molecular formula C12H12N2O3S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
PubChem CID136904174
Molecular FormulaC12H12N2O3S2
Molecular Weight296.37 g/mol
Exact Mass296.03
IUPAC Name4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
SMILESOc1ccc(-c2nc(C3CSCCS3)no2)c(O)c1
InChIInChI=1S/C12H12N2O3S2/c15-7-1-2-8(9(16)5-7)12-13-11(14-17-12)10-6-18-3-4-19-10/h1-2,5,10,15-16H,3-4,6H2
InChIKeyCHJPSBWOMGQLBE-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,4-diol
CID 136904175
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
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-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136904136
3-[(2R)-1,4-dithian-2-yl]-5-(oxan-4-yl)-1,2,4-oxadiazole
CID 100689851
4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83201621
4-[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136904152
5-fluoro-2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136790083
4-bromo-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136857815
4-chloro-3-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 106503486

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol?
The IUPAC name of 4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol (CID 136904174) is 4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol?
The canonical SMILES for 4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol is Oc1ccc(-c2nc(C3CSCCS3)no2)c(O)c1.
What is the InChIKey of 4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol?
The InChIKey is CHJPSBWOMGQLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S2/c15-7-1-2-8(9(16)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 4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol?
4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-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 4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol is sourced from PubChem (CID 136904174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).