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

C11H15N3O2S2 — CID 168704766

IUPACS-[5-oxo-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2nc(C(C)C)ns2)C1
InChIInChI=1S/C11H15N3O2S2/c1-6(2)10-12-11(18-13-10)14-5-8(4-9(14)16)17-7(3)15/h6,8H,4-5H2,1-3H3
InChIKeyBJZHQJHMXCDDQO-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.05
Rot. Bonds3

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

S-[5-oxo-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl] ethanethioate (PubChem CID 168704766) has the molecular formula C11H15N3O2S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is S-[5-oxo-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[5-oxo-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl] ethanethioate
PubChem CID168704766
Molecular FormulaC11H15N3O2S2
Molecular Weight285.39 g/mol
Exact Mass285.06
IUPAC NameS-[5-oxo-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2nc(C(C)C)ns2)C1
InChIInChI=1S/C11H15N3O2S2/c1-6(2)10-12-11(18-13-10)14-5-8(4-9(14)16)17-7(3)15/h6,8H,4-5H2,1-3H3
InChIKeyBJZHQJHMXCDDQO-UHFFFAOYSA-N
XLogP2.05
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.05
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-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[5-oxo-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl] ethanethioate (CID 168704766) is S-[5-oxo-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[5-oxo-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[5-oxo-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2nc(C(C)C)ns2)C1.
What is the InChIKey of S-[5-oxo-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl] ethanethioate?
The InChIKey is BJZHQJHMXCDDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S2/c1-6(2)10-12-11(18-13-10)14-5-8(4-9(14)16)17-7(3)15/h6,8H,4-5H2,1-3H3.
What are the key properties of S-[5-oxo-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl] ethanethioate?
S-[5-oxo-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl] ethanethioate has a molecular weight of 285.39 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-oxo-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168704766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).