2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine

C7H13N3O2S — CID 79463691

IUPAC2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
SMILESCSCc1noc(COCCN)n1
InChIInChI=1S/C7H13N3O2S/c1-13-5-6-9-7(12-10-6)4-11-3-2-8/h2-5,8H2,1H3
InChIKeyZCHXQIPRMDTMIX-UHFFFAOYSA-N
MW203.27 g/mol
LogP0.41
Rot. Bonds6

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

2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine (PubChem CID 79463691) has the molecular formula C7H13N3O2S and a molecular weight of 203.27 g/mol. Its IUPAC name is 2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine.

Molecular Properties

Compound Name2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
PubChem CID79463691
Molecular FormulaC7H13N3O2S
Molecular Weight203.27 g/mol
Exact Mass203.07
IUPAC Name2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
SMILESCSCc1noc(COCCN)n1
InChIInChI=1S/C7H13N3O2S/c1-13-5-6-9-7(12-10-6)4-11-3-2-8/h2-5,8H2,1H3
InChIKeyZCHXQIPRMDTMIX-UHFFFAOYSA-N
XLogP0.41
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine?
The IUPAC name of 2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine (CID 79463691) is 2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine.
What is the SMILES notation for 2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine?
The canonical SMILES for 2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine is CSCc1noc(COCCN)n1.
What is the InChIKey of 2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine?
The InChIKey is ZCHXQIPRMDTMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2S/c1-13-5-6-9-7(12-10-6)4-11-3-2-8/h2-5,8H2,1H3.
What are the key properties of 2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine?
2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine has a molecular weight of 203.27 g/mol, XLogP of 0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine is sourced from PubChem (CID 79463691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).