4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol

C14H16N2O3S2 — CID 136904556

IUPAC4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
SMILESCC1SCC(c2noc(-c3ccc(O)c(O)c3)n2)SC1C
InChIInChI=1S/C14H16N2O3S2/c1-7-8(2)21-12(6-20-7)13-15-14(19-16-13)9-3-4-10(17)11(18)5-9/h3-5,7-8,12,17-18H,6H2,1-2H3
InChIKeySQSKLPOIDAJPTM-UHFFFAOYSA-N
MW324.43 g/mol
LogP3.45
Rot. Bonds2

About 4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol

4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol (PubChem CID 136904556) has the molecular formula C14H16N2O3S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
PubChem CID136904556
Molecular FormulaC14H16N2O3S2
Molecular Weight324.43 g/mol
Exact Mass324.06
IUPAC Name4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
SMILESCC1SCC(c2noc(-c3ccc(O)c(O)c3)n2)SC1C
InChIInChI=1S/C14H16N2O3S2/c1-7-8(2)21-12(6-20-7)13-15-14(19-16-13)9-3-4-10(17)11(18)5-9/h3-5,7-8,12,17-18H,6H2,1-2H3
InChIKeySQSKLPOIDAJPTM-UHFFFAOYSA-N
XLogP3.45
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 53.45
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'}

Analyze 4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol with MolForge

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Related Compounds

4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 103344481
4-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136889877
2-amino-6-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136831419
5-bromo-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 103344433
2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 103344533
2-amino-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136872316
3-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 103344373
4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 103344502
[5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine
CID 103344546
N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 103344337
5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine
CID 103344457
N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 103344423

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The IUPAC name of 4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol (CID 136904556) is 4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The canonical SMILES for 4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol is CC1SCC(c2noc(-c3ccc(O)c(O)c3)n2)SC1C.
What is the InChIKey of 4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The InChIKey is SQSKLPOIDAJPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S2/c1-7-8(2)21-12(6-20-7)13-15-14(19-16-13)9-3-4-10(17)11(18)5-9/h3-5,7-8,12,17-18H,6H2,1-2H3.
What are the key properties of 4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol has a molecular weight of 324.43 g/mol, XLogP of 3.45, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol is sourced from PubChem (CID 136904556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).