(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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Related Compounds

(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) acetate
CID 166731682
ethane;(3-methyl-2,5-dioxopyrrolidin-1-yl) acetate
CID 144871508
methane;(3-methyl-2,5-dioxopyrrolidin-1-yl) acetate
CID 158098437
[3-[3-(disulfanyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl] acetate;propane
CID 142806175
[3-(methyldisulfanyl)-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate
CID 178057653
1-chloro-3-methylsulfanylpyrrolidine-2,5-dione
CID 142806162
3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 122418919
3-methylsulfanyl-1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2,5-dione
CID 159429749
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,5-dioxopyrrolidin-1-yl] acetate
CID 130186959
acetylene;[3-[3-(methyliminomethyldisulfanyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl] acetate;(Z)-pent-2-ene
CID 143475351
(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) 2-methylpropanoate;1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 159700204
butane;[2,5-dioxo-3-(2-oxopropylsulfanyl)pyrrolidin-1-yl] 4-ethylcyclohexane-1-carboxylate
CID 176677310

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).