1-[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine

C12H21N3O4S — CID 104634466

IUPAC1-[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
SMILESCCCOCC(N)c1noc(C2CCCCS2(=O)=O)n1
InChIInChI=1S/C12H21N3O4S/c1-2-6-18-8-9(13)11-14-12(19-15-11)10-5-3-4-7-20(10,16)17/h9-10H,2-8,13H2,1H3
InChIKeyATUSPVVLCAHVMH-UHFFFAOYSA-N
MW303.38 g/mol
LogP1.14
Rot. Bonds6

About 1-[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine

1-[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine (PubChem CID 104634466) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is 1-[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine.

Molecular Properties

Compound Name1-[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
PubChem CID104634466
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Name1-[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
SMILESCCCOCC(N)c1noc(C2CCCCS2(=O)=O)n1
InChIInChI=1S/C12H21N3O4S/c1-2-6-18-8-9(13)11-14-12(19-15-11)10-5-3-4-7-20(10,16)17/h9-10H,2-8,13H2,1H3
InChIKeyATUSPVVLCAHVMH-UHFFFAOYSA-N
XLogP1.14
TPSA108.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 51.14
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 1-[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine?
The IUPAC name of 1-[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine (CID 104634466) is 1-[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine.
What is the SMILES notation for 1-[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine?
The canonical SMILES for 1-[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine is CCCOCC(N)c1noc(C2CCCCS2(=O)=O)n1.
What is the InChIKey of 1-[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine?
The InChIKey is ATUSPVVLCAHVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S/c1-2-6-18-8-9(13)11-14-12(19-15-11)10-5-3-4-7-20(10,16)17/h9-10H,2-8,13H2,1H3.
What are the key properties of 1-[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine?
1-[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine has a molecular weight of 303.38 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine is sourced from PubChem (CID 104634466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).