(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl) acetate

C7H9NO4S — CID 122532298

IUPAC(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl) acetate
SMILESCSC1CC(=O)N(OC(C)=O)C1=O
InChIInChI=1S/C7H9NO4S/c1-4(9)12-8-6(10)3-5(13-2)7(8)11/h5H,3H2,1-2H3
InChIKeyOLFVHSXXOJCHQN-UHFFFAOYSA-N
MW203.22 g/mol
LogP-0.05
Rot. Bonds2

About (3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl) acetate

(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl) acetate (PubChem CID 122532298) has the molecular formula C7H9NO4S and a molecular weight of 203.22 g/mol. Its IUPAC name is (3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl) acetate.

Molecular Properties

Compound Name(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl) acetate
PubChem CID122532298
Molecular FormulaC7H9NO4S
Molecular Weight203.22 g/mol
Exact Mass203.03
IUPAC Name(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl) acetate
SMILESCSC1CC(=O)N(OC(C)=O)C1=O
InChIInChI=1S/C7H9NO4S/c1-4(9)12-8-6(10)3-5(13-2)7(8)11/h5H,3H2,1-2H3
InChIKeyOLFVHSXXOJCHQN-UHFFFAOYSA-N
XLogP-0.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl) acetate?
The IUPAC name of (3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl) acetate (CID 122532298) is (3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl) acetate.
What is the SMILES notation for (3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl) acetate?
The canonical SMILES for (3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl) acetate is CSC1CC(=O)N(OC(C)=O)C1=O.
What is the InChIKey of (3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl) acetate?
The InChIKey is OLFVHSXXOJCHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4S/c1-4(9)12-8-6(10)3-5(13-2)7(8)11/h5H,3H2,1-2H3.
What are the key properties of (3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl) acetate?
(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl) acetate has a molecular weight of 203.22 g/mol, XLogP of -0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl) acetate is sourced from PubChem (CID 122532298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).