S-cyano 2-(2,5-dioxopyrrolidin-1-yl)ethanethioate

C7H6N2O3S — CID 11264070

IUPACS-cyano 2-(2,5-dioxopyrrolidin-1-yl)ethanethioate
SMILESN#CSC(=O)CN1C(=O)CCC1=O
InChIInChI=1S/C7H6N2O3S/c8-4-13-7(12)3-9-5(10)1-2-6(9)11/h1-3H2
InChIKeyYRRIEWYWEJBRMK-UHFFFAOYSA-N
MW198.20 g/mol
LogP-0.12
Rot. Bonds2

About S-cyano 2-(2,5-dioxopyrrolidin-1-yl)ethanethioate

S-cyano 2-(2,5-dioxopyrrolidin-1-yl)ethanethioate (PubChem CID 11264070) has the molecular formula C7H6N2O3S and a molecular weight of 198.20 g/mol. Its IUPAC name is S-cyano 2-(2,5-dioxopyrrolidin-1-yl)ethanethioate.

Molecular Properties

Compound NameS-cyano 2-(2,5-dioxopyrrolidin-1-yl)ethanethioate
PubChem CID11264070
Molecular FormulaC7H6N2O3S
Molecular Weight198.20 g/mol
Exact Mass198.01
IUPAC NameS-cyano 2-(2,5-dioxopyrrolidin-1-yl)ethanethioate
SMILESN#CSC(=O)CN1C(=O)CCC1=O
InChIInChI=1S/C7H6N2O3S/c8-4-13-7(12)3-9-5(10)1-2-6(9)11/h1-3H2
InChIKeyYRRIEWYWEJBRMK-UHFFFAOYSA-N
XLogP-0.12
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-cyano 2-(2,5-dioxopyrrolidin-1-yl)ethanethioate?
The IUPAC name of S-cyano 2-(2,5-dioxopyrrolidin-1-yl)ethanethioate (CID 11264070) is S-cyano 2-(2,5-dioxopyrrolidin-1-yl)ethanethioate.
What is the SMILES notation for S-cyano 2-(2,5-dioxopyrrolidin-1-yl)ethanethioate?
The canonical SMILES for S-cyano 2-(2,5-dioxopyrrolidin-1-yl)ethanethioate is N#CSC(=O)CN1C(=O)CCC1=O.
What is the InChIKey of S-cyano 2-(2,5-dioxopyrrolidin-1-yl)ethanethioate?
The InChIKey is YRRIEWYWEJBRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O3S/c8-4-13-7(12)3-9-5(10)1-2-6(9)11/h1-3H2.
What are the key properties of S-cyano 2-(2,5-dioxopyrrolidin-1-yl)ethanethioate?
S-cyano 2-(2,5-dioxopyrrolidin-1-yl)ethanethioate has a molecular weight of 198.20 g/mol, XLogP of -0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-cyano 2-(2,5-dioxopyrrolidin-1-yl)ethanethioate is sourced from PubChem (CID 11264070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).