5-(3-methyl-1,1-dioxothian-3-yl)-1,2,4-oxadiazol-3-amine

C8H13N3O3S — CID 115038269

IUPAC5-(3-methyl-1,1-dioxothian-3-yl)-1,2,4-oxadiazol-3-amine
SMILESCC1(c2nc(N)no2)CCCS(=O)(=O)C1
InChIInChI=1S/C8H13N3O3S/c1-8(6-10-7(9)11-14-6)3-2-4-15(12,13)5-8/h2-5H2,1H3,(H2,9,11)
InChIKeyXPMYTMFZTKYWDU-UHFFFAOYSA-N
MW231.28 g/mol
LogP0.12
Rot. Bonds1

About 5-(3-methyl-1,1-dioxothian-3-yl)-1,2,4-oxadiazol-3-amine

5-(3-methyl-1,1-dioxothian-3-yl)-1,2,4-oxadiazol-3-amine (PubChem CID 115038269) has the molecular formula C8H13N3O3S and a molecular weight of 231.28 g/mol. Its IUPAC name is 5-(3-methyl-1,1-dioxothian-3-yl)-1,2,4-oxadiazol-3-amine.

Molecular Properties

Compound Name5-(3-methyl-1,1-dioxothian-3-yl)-1,2,4-oxadiazol-3-amine
PubChem CID115038269
Molecular FormulaC8H13N3O3S
Molecular Weight231.28 g/mol
Exact Mass231.07
IUPAC Name5-(3-methyl-1,1-dioxothian-3-yl)-1,2,4-oxadiazol-3-amine
SMILESCC1(c2nc(N)no2)CCCS(=O)(=O)C1
InChIInChI=1S/C8H13N3O3S/c1-8(6-10-7(9)11-14-6)3-2-4-15(12,13)5-8/h2-5H2,1H3,(H2,9,11)
InChIKeyXPMYTMFZTKYWDU-UHFFFAOYSA-N
XLogP0.12
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-1,1-dioxothian-3-yl)-1,2,4-oxadiazol-3-amine?
The IUPAC name of 5-(3-methyl-1,1-dioxothian-3-yl)-1,2,4-oxadiazol-3-amine (CID 115038269) is 5-(3-methyl-1,1-dioxothian-3-yl)-1,2,4-oxadiazol-3-amine.
What is the SMILES notation for 5-(3-methyl-1,1-dioxothian-3-yl)-1,2,4-oxadiazol-3-amine?
The canonical SMILES for 5-(3-methyl-1,1-dioxothian-3-yl)-1,2,4-oxadiazol-3-amine is CC1(c2nc(N)no2)CCCS(=O)(=O)C1.
What is the InChIKey of 5-(3-methyl-1,1-dioxothian-3-yl)-1,2,4-oxadiazol-3-amine?
The InChIKey is XPMYTMFZTKYWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3S/c1-8(6-10-7(9)11-14-6)3-2-4-15(12,13)5-8/h2-5H2,1H3,(H2,9,11).
What are the key properties of 5-(3-methyl-1,1-dioxothian-3-yl)-1,2,4-oxadiazol-3-amine?
5-(3-methyl-1,1-dioxothian-3-yl)-1,2,4-oxadiazol-3-amine has a molecular weight of 231.28 g/mol, XLogP of 0.12, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-1,1-dioxothian-3-yl)-1,2,4-oxadiazol-3-amine is sourced from PubChem (CID 115038269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).