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

C11H19N3O2S2 — CID 103344474

IUPAC2-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
SMILESCC1SCC(c2noc(COCCN)n2)SC1C
InChIInChI=1S/C11H19N3O2S2/c1-7-8(2)18-9(6-17-7)11-13-10(16-14-11)5-15-4-3-12/h7-9H,3-6,12H2,1-2H3
InChIKeyYJZUOIICELSQEE-UHFFFAOYSA-N
MW289.43 g/mol
LogP1.84
Rot. Bonds5

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

2-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine (PubChem CID 103344474) has the molecular formula C11H19N3O2S2 and a molecular weight of 289.43 g/mol. Its IUPAC name is 2-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine.

Molecular Properties

Compound Name2-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
PubChem CID103344474
Molecular FormulaC11H19N3O2S2
Molecular Weight289.43 g/mol
Exact Mass289.09
IUPAC Name2-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
SMILESCC1SCC(c2noc(COCCN)n2)SC1C
InChIInChI=1S/C11H19N3O2S2/c1-7-8(2)18-9(6-17-7)11-13-10(16-14-11)5-15-4-3-12/h7-9H,3-6,12H2,1-2H3
InChIKeyYJZUOIICELSQEE-UHFFFAOYSA-N
XLogP1.84
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine?
The IUPAC name of 2-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine (CID 103344474) is 2-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine.
What is the SMILES notation for 2-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine?
The canonical SMILES for 2-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine is CC1SCC(c2noc(COCCN)n2)SC1C.
What is the InChIKey of 2-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine?
The InChIKey is YJZUOIICELSQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S2/c1-7-8(2)18-9(6-17-7)11-13-10(16-14-11)5-15-4-3-12/h7-9H,3-6,12H2,1-2H3.
What are the key properties of 2-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine?
2-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine has a molecular weight of 289.43 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine is sourced from PubChem (CID 103344474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).