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

C13H14N2O3S2 — CID 136928474

IUPAC3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
SMILESCC1SCCSC1c1noc(-c2cccc(O)c2O)n1
InChIInChI=1S/C13H14N2O3S2/c1-7-11(20-6-5-19-7)12-14-13(18-15-12)8-3-2-4-9(16)10(8)17/h2-4,7,11,16-17H,5-6H2,1H3
InChIKeySCMXQMJVAVYKDF-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.06
Rot. Bonds2

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

3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol (PubChem CID 136928474) has the molecular formula C13H14N2O3S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
PubChem CID136928474
Molecular FormulaC13H14N2O3S2
Molecular Weight310.40 g/mol
Exact Mass310.04
IUPAC Name3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
SMILESCC1SCCSC1c1noc(-c2cccc(O)c2O)n1
InChIInChI=1S/C13H14N2O3S2/c1-7-11(20-6-5-19-7)12-14-13(18-15-12)8-3-2-4-9(16)10(8)17/h2-4,7,11,16-17H,5-6H2,1H3
InChIKeySCMXQMJVAVYKDF-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136935066
5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 107706880
3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 113299107
4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 115385116
4,5-difluoro-2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115385162
2-amino-6-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136831419
1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 115388973
3-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136928462
3-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136928419
2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol
CID 115389023
1-amino-2-methyl-3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 115384990
2-amino-6-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136938694

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The IUPAC name of 3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol (CID 136928474) is 3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol.
What is the SMILES notation for 3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The canonical SMILES for 3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol is CC1SCCSC1c1noc(-c2cccc(O)c2O)n1.
What is the InChIKey of 3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The InChIKey is SCMXQMJVAVYKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S2/c1-7-11(20-6-5-19-7)12-14-13(18-15-12)8-3-2-4-9(16)10(8)17/h2-4,7,11,16-17H,5-6H2,1H3.
What are the key properties of 3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-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 3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol is sourced from PubChem (CID 136928474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).