S-[5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl] ethanethioate

C9H8F3N3O2S2 — CID 168707490

IUPACS-[5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C9H8F3N3O2S2/c1-4(16)18-5-2-6(17)15(3-5)8-14-13-7(19-8)9(10,11)12/h5H,2-3H2,1H3
InChIKeyNMNWGFZRRVENOO-UHFFFAOYSA-N
MW311.31 g/mol
LogP1.94
Rot. Bonds2

About S-[5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl] ethanethioate

S-[5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl] ethanethioate (PubChem CID 168707490) has the molecular formula C9H8F3N3O2S2 and a molecular weight of 311.31 g/mol. Its IUPAC name is S-[5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl] ethanethioate
PubChem CID168707490
Molecular FormulaC9H8F3N3O2S2
Molecular Weight311.31 g/mol
Exact Mass311.00
IUPAC NameS-[5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C9H8F3N3O2S2/c1-4(16)18-5-2-6(17)15(3-5)8-14-13-7(19-8)9(10,11)12/h5H,2-3H2,1H3
InChIKeyNMNWGFZRRVENOO-UHFFFAOYSA-N
XLogP1.94
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl] ethanethioate (CID 168707490) is S-[5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2nnc(C(F)(F)F)s2)C1.
What is the InChIKey of S-[5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl] ethanethioate?
The InChIKey is NMNWGFZRRVENOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O2S2/c1-4(16)18-5-2-6(17)15(3-5)8-14-13-7(19-8)9(10,11)12/h5H,2-3H2,1H3.
What are the key properties of S-[5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl] ethanethioate?
S-[5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl] ethanethioate has a molecular weight of 311.31 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168707490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).