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

C13H14N2O3S2 — CID 107706880

IUPAC5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
SMILESCC1SCCSC1c1noc(-c2cc(O)cc(O)c2)n1
InChIInChI=1S/C13H14N2O3S2/c1-7-11(20-3-2-19-7)12-14-13(18-15-12)8-4-9(16)6-10(17)5-8/h4-7,11,16-17H,2-3H2,1H3
InChIKeyJFKUCRQFEDOQHS-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.06
Rot. Bonds2

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

5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol (PubChem CID 107706880) has the molecular formula C13H14N2O3S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
PubChem CID107706880
Molecular FormulaC13H14N2O3S2
Molecular Weight310.40 g/mol
Exact Mass310.04
IUPAC Name5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
SMILESCC1SCCSC1c1noc(-c2cc(O)cc(O)c2)n1
InChIInChI=1S/C13H14N2O3S2/c1-7-11(20-3-2-19-7)12-14-13(18-15-12)8-4-9(16)6-10(17)5-8/h4-7,11,16-17H,2-3H2,1H3
InChIKeyJFKUCRQFEDOQHS-UHFFFAOYSA-N
XLogP3.06
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[3-(3-methyl-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

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol?
The IUPAC name of 5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol (CID 107706880) is 5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol.
What is the SMILES notation for 5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol?
The canonical SMILES for 5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol is CC1SCCSC1c1noc(-c2cc(O)cc(O)c2)n1.
What is the InChIKey of 5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol?
The InChIKey is JFKUCRQFEDOQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S2/c1-7-11(20-3-2-19-7)12-14-13(18-15-12)8-4-9(16)6-10(17)5-8/h4-7,11,16-17H,2-3H2,1H3.
What are the key properties of 5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol?
5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol has a molecular weight of 310.40 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol is sourced from PubChem (CID 107706880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).