2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine

C8H12F3N3OS — CID 79798078

IUPAC2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
SMILESCCSCc1noc(C(C)(N)C(F)(F)F)n1
InChIInChI=1S/C8H12F3N3OS/c1-3-16-4-5-13-6(15-14-5)7(2,12)8(9,10)11/h3-4,12H2,1-2H3
InChIKeyWGLNQWPETLDUQO-UHFFFAOYSA-N
MW255.26 g/mol
LogP2.06
Rot. Bonds4

About 2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine

2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine (PubChem CID 79798078) has the molecular formula C8H12F3N3OS and a molecular weight of 255.26 g/mol. Its IUPAC name is 2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine.

Molecular Properties

Compound Name2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
PubChem CID79798078
Molecular FormulaC8H12F3N3OS
Molecular Weight255.26 g/mol
Exact Mass255.07
IUPAC Name2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
SMILESCCSCc1noc(C(C)(N)C(F)(F)F)n1
InChIInChI=1S/C8H12F3N3OS/c1-3-16-4-5-13-6(15-14-5)7(2,12)8(9,10)11/h3-4,12H2,1-2H3
InChIKeyWGLNQWPETLDUQO-UHFFFAOYSA-N
XLogP2.06
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine?
The IUPAC name of 2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine (CID 79798078) is 2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine.
What is the SMILES notation for 2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine?
The canonical SMILES for 2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine is CCSCc1noc(C(C)(N)C(F)(F)F)n1.
What is the InChIKey of 2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine?
The InChIKey is WGLNQWPETLDUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3OS/c1-3-16-4-5-13-6(15-14-5)7(2,12)8(9,10)11/h3-4,12H2,1-2H3.
What are the key properties of 2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine?
2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine has a molecular weight of 255.26 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine is sourced from PubChem (CID 79798078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).