2-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid

C9H11F3N2O4S — CID 103146461

IUPAC2-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C9H11F3N2O4S/c10-9(11,12)5-17-2-1-6-13-7(18-14-6)3-19-4-8(15)16/h1-5H2,(H,15,16)
InChIKeyPDRCOYHELZGXBS-UHFFFAOYSA-N
MW300.26 g/mol
LogP1.51
Rot. Bonds8

About 2-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid

2-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid (PubChem CID 103146461) has the molecular formula C9H11F3N2O4S and a molecular weight of 300.26 g/mol. Its IUPAC name is 2-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
PubChem CID103146461
Molecular FormulaC9H11F3N2O4S
Molecular Weight300.26 g/mol
Exact Mass300.04
IUPAC Name2-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C9H11F3N2O4S/c10-9(11,12)5-17-2-1-6-13-7(18-14-6)3-19-4-8(15)16/h1-5H2,(H,15,16)
InChIKeyPDRCOYHELZGXBS-UHFFFAOYSA-N
XLogP1.51
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid (CID 103146461) is 2-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid is O=C(O)CSCc1nc(CCOCC(F)(F)F)no1.
What is the InChIKey of 2-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
The InChIKey is PDRCOYHELZGXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O4S/c10-9(11,12)5-17-2-1-6-13-7(18-14-6)3-19-4-8(15)16/h1-5H2,(H,15,16).
What are the key properties of 2-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
2-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid has a molecular weight of 300.26 g/mol, XLogP of 1.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid is sourced from PubChem (CID 103146461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).