S-[5-oxo-1-(1,1,3-tricyanoprop-1-en-2-yl)pyrrolidin-3-yl] ethanethioate

C12H10N4O2S — CID 168705888

IUPACS-[5-oxo-1-(1,1,3-tricyanoprop-1-en-2-yl)pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(C(CC#N)=C(C#N)C#N)C1
InChIInChI=1S/C12H10N4O2S/c1-8(17)19-10-4-12(18)16(7-10)11(2-3-13)9(5-14)6-15/h10H,2,4,7H2,1H3
InChIKeyJSXQYVQBNAZWNN-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.08
Rot. Bonds3

About S-[5-oxo-1-(1,1,3-tricyanoprop-1-en-2-yl)pyrrolidin-3-yl] ethanethioate

S-[5-oxo-1-(1,1,3-tricyanoprop-1-en-2-yl)pyrrolidin-3-yl] ethanethioate (PubChem CID 168705888) has the molecular formula C12H10N4O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is S-[5-oxo-1-(1,1,3-tricyanoprop-1-en-2-yl)pyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[5-oxo-1-(1,1,3-tricyanoprop-1-en-2-yl)pyrrolidin-3-yl] ethanethioate
PubChem CID168705888
Molecular FormulaC12H10N4O2S
Molecular Weight274.31 g/mol
Exact Mass274.05
IUPAC NameS-[5-oxo-1-(1,1,3-tricyanoprop-1-en-2-yl)pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(C(CC#N)=C(C#N)C#N)C1
InChIInChI=1S/C12H10N4O2S/c1-8(17)19-10-4-12(18)16(7-10)11(2-3-13)9(5-14)6-15/h10H,2,4,7H2,1H3
InChIKeyJSXQYVQBNAZWNN-UHFFFAOYSA-N
XLogP1.08
TPSA108.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[5-oxo-1-(1,1,3-tricyanoprop-1-en-2-yl)pyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[5-oxo-1-(1,1,3-tricyanoprop-1-en-2-yl)pyrrolidin-3-yl] ethanethioate (CID 168705888) is S-[5-oxo-1-(1,1,3-tricyanoprop-1-en-2-yl)pyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[5-oxo-1-(1,1,3-tricyanoprop-1-en-2-yl)pyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[5-oxo-1-(1,1,3-tricyanoprop-1-en-2-yl)pyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(C(CC#N)=C(C#N)C#N)C1.
What is the InChIKey of S-[5-oxo-1-(1,1,3-tricyanoprop-1-en-2-yl)pyrrolidin-3-yl] ethanethioate?
The InChIKey is JSXQYVQBNAZWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2S/c1-8(17)19-10-4-12(18)16(7-10)11(2-3-13)9(5-14)6-15/h10H,2,4,7H2,1H3.
What are the key properties of S-[5-oxo-1-(1,1,3-tricyanoprop-1-en-2-yl)pyrrolidin-3-yl] ethanethioate?
S-[5-oxo-1-(1,1,3-tricyanoprop-1-en-2-yl)pyrrolidin-3-yl] ethanethioate has a molecular weight of 274.31 g/mol, XLogP of 1.08, 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-(1,1,3-tricyanoprop-1-en-2-yl)pyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168705888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).