1,1-dioxo-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-3-amine

C8H10F3N3O3S — CID 63922880

IUPAC1,1-dioxo-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-3-amine
SMILESNC1(c2noc(C(F)(F)F)n2)CCCS(=O)(=O)C1
InChIInChI=1S/C8H10F3N3O3S/c9-8(10,11)6-13-5(14-17-6)7(12)2-1-3-18(15,16)4-7/h1-4,12H2
InChIKeyYLFJKEGBRNESSA-UHFFFAOYSA-N
MW285.25 g/mol
LogP0.45
Rot. Bonds1

About 1,1-dioxo-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-3-amine

1,1-dioxo-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-3-amine (PubChem CID 63922880) has the molecular formula C8H10F3N3O3S and a molecular weight of 285.25 g/mol. Its IUPAC name is 1,1-dioxo-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-3-amine.

Molecular Properties

Compound Name1,1-dioxo-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-3-amine
PubChem CID63922880
Molecular FormulaC8H10F3N3O3S
Molecular Weight285.25 g/mol
Exact Mass285.04
IUPAC Name1,1-dioxo-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-3-amine
SMILESNC1(c2noc(C(F)(F)F)n2)CCCS(=O)(=O)C1
InChIInChI=1S/C8H10F3N3O3S/c9-8(10,11)6-13-5(14-17-6)7(12)2-1-3-18(15,16)4-7/h1-4,12H2
InChIKeyYLFJKEGBRNESSA-UHFFFAOYSA-N
XLogP0.45
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-3-amine?
The IUPAC name of 1,1-dioxo-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-3-amine (CID 63922880) is 1,1-dioxo-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-3-amine.
What is the SMILES notation for 1,1-dioxo-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-3-amine?
The canonical SMILES for 1,1-dioxo-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-3-amine is NC1(c2noc(C(F)(F)F)n2)CCCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-3-amine?
The InChIKey is YLFJKEGBRNESSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O3S/c9-8(10,11)6-13-5(14-17-6)7(12)2-1-3-18(15,16)4-7/h1-4,12H2.
What are the key properties of 1,1-dioxo-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-3-amine?
1,1-dioxo-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-3-amine has a molecular weight of 285.25 g/mol, XLogP of 0.45, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-3-amine is sourced from PubChem (CID 63922880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).