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

C14H17N3O2S2 — CID 136831419

IUPAC2-amino-6-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCC1SCC(c2noc(-c3cccc(N)c3O)n2)SC1C
InChIInChI=1S/C14H17N3O2S2/c1-7-8(2)21-11(6-20-7)13-16-14(19-17-13)9-4-3-5-10(15)12(9)18/h3-5,7-8,11,18H,6,15H2,1-2H3
InChIKeyAHAYIBXUUABAEZ-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.32
Rot. Bonds2

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

2-amino-6-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 136831419) has the molecular formula C14H17N3O2S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-amino-6-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name2-amino-6-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]phenol
PubChem CID136831419
Molecular FormulaC14H17N3O2S2
Molecular Weight323.44 g/mol
Exact Mass323.08
IUPAC Name2-amino-6-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCC1SCC(c2noc(-c3cccc(N)c3O)n2)SC1C
InChIInChI=1S/C14H17N3O2S2/c1-7-8(2)21-11(6-20-7)13-16-14(19-17-13)9-4-3-5-10(15)12(9)18/h3-5,7-8,11,18H,6,15H2,1-2H3
InChIKeyAHAYIBXUUABAEZ-UHFFFAOYSA-N
XLogP3.32
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 103344502
2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 103344533
3-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 103344373
5-bromo-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 103344433
4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 103344481
2-amino-6-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136938694
4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904556
[5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine
CID 103344546
2-amino-6-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)phenol
CID 136712774
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
(R)-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 103344419
3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136928474

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 2-amino-6-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]phenol (CID 136831419) is 2-amino-6-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 2-amino-6-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 2-amino-6-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]phenol is CC1SCC(c2noc(-c3cccc(N)c3O)n2)SC1C.
What is the InChIKey of 2-amino-6-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is AHAYIBXUUABAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S2/c1-7-8(2)21-11(6-20-7)13-16-14(19-17-13)9-4-3-5-10(15)12(9)18/h3-5,7-8,11,18H,6,15H2,1-2H3.
What are the key properties of 2-amino-6-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]phenol?
2-amino-6-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 323.44 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 136831419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).