2-[[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid

C7H7F3N2O4S — CID 103208678

IUPAC2-[[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(COCC(F)(F)F)o1
InChIInChI=1S/C7H7F3N2O4S/c8-7(9,10)3-15-1-4-11-12-6(16-4)17-2-5(13)14/h1-3H2,(H,13,14)
InChIKeySAOYAOGTMJEGDH-UHFFFAOYSA-N
MW272.20 g/mol
LogP1.33
Rot. Bonds6

About 2-[[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid

2-[[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 103208678) has the molecular formula C7H7F3N2O4S and a molecular weight of 272.20 g/mol. Its IUPAC name is 2-[[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
PubChem CID103208678
Molecular FormulaC7H7F3N2O4S
Molecular Weight272.20 g/mol
Exact Mass272.01
IUPAC Name2-[[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(COCC(F)(F)F)o1
InChIInChI=1S/C7H7F3N2O4S/c8-7(9,10)3-15-1-4-11-12-6(16-4)17-2-5(13)14/h1-3H2,(H,13,14)
InChIKeySAOYAOGTMJEGDH-UHFFFAOYSA-N
XLogP1.33
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.20
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid (CID 103208678) is 2-[[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(COCC(F)(F)F)o1.
What is the InChIKey of 2-[[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is SAOYAOGTMJEGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O4S/c8-7(9,10)3-15-1-4-11-12-6(16-4)17-2-5(13)14/h1-3H2,(H,13,14).
What are the key properties of 2-[[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 272.20 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 103208678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).