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

C10H17N3O3S — CID 115081152

IUPAC1-[3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCC(N)c1nc(CC2CCCCS2(=O)=O)no1
InChIInChI=1S/C10H17N3O3S/c1-7(11)10-12-9(13-16-10)6-8-4-2-3-5-17(8,14)15/h7-8H,2-6,11H2,1H3
InChIKeyHNYMTLWKUFGADZ-UHFFFAOYSA-N
MW259.33 g/mol
LogP0.60
Rot. Bonds3

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

1-[3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine (PubChem CID 115081152) has the molecular formula C10H17N3O3S and a molecular weight of 259.33 g/mol. Its IUPAC name is 1-[3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine.

Molecular Properties

Compound Name1-[3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
PubChem CID115081152
Molecular FormulaC10H17N3O3S
Molecular Weight259.33 g/mol
Exact Mass259.10
IUPAC Name1-[3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCC(N)c1nc(CC2CCCCS2(=O)=O)no1
InChIInChI=1S/C10H17N3O3S/c1-7(11)10-12-9(13-16-10)6-8-4-2-3-5-17(8,14)15/h7-8H,2-6,11H2,1H3
InChIKeyHNYMTLWKUFGADZ-UHFFFAOYSA-N
XLogP0.60
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The IUPAC name of 1-[3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine (CID 115081152) is 1-[3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine.
What is the SMILES notation for 1-[3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The canonical SMILES for 1-[3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine is CC(N)c1nc(CC2CCCCS2(=O)=O)no1.
What is the InChIKey of 1-[3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The InChIKey is HNYMTLWKUFGADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3S/c1-7(11)10-12-9(13-16-10)6-8-4-2-3-5-17(8,14)15/h7-8H,2-6,11H2,1H3.
What are the key properties of 1-[3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine?
1-[3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine has a molecular weight of 259.33 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine is sourced from PubChem (CID 115081152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).