1-chloro-3-methylsulfanylpyrrolidine-2,5-dione

C5H6ClNO2S — CID 142806162

IUPAC1-chloro-3-methylsulfanylpyrrolidine-2,5-dione
SMILESCSC1CC(=O)N(Cl)C1=O
InChIInChI=1S/C5H6ClNO2S/c1-10-3-2-4(8)7(6)5(3)9/h3H,2H2,1H3
InChIKeyHVRUMWMSAXPNKL-UHFFFAOYSA-N
MW179.63 g/mol
LogP0.63
Rot. Bonds1

About 1-chloro-3-methylsulfanylpyrrolidine-2,5-dione

1-chloro-3-methylsulfanylpyrrolidine-2,5-dione (PubChem CID 142806162) has the molecular formula C5H6ClNO2S and a molecular weight of 179.63 g/mol. Its IUPAC name is 1-chloro-3-methylsulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-chloro-3-methylsulfanylpyrrolidine-2,5-dione
PubChem CID142806162
Molecular FormulaC5H6ClNO2S
Molecular Weight179.63 g/mol
Exact Mass178.98
IUPAC Name1-chloro-3-methylsulfanylpyrrolidine-2,5-dione
SMILESCSC1CC(=O)N(Cl)C1=O
InChIInChI=1S/C5H6ClNO2S/c1-10-3-2-4(8)7(6)5(3)9/h3H,2H2,1H3
InChIKeyHVRUMWMSAXPNKL-UHFFFAOYSA-N
XLogP0.63
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.63
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl) acetate
CID 122532298
1-butyl-3-methylsulfanylpyrrolidine-2,5-dione
CID 58493179
1-(fluoromethyl)-3-methylsulfanylpyrrolidine-2,5-dione
CID 139393627
1-(2-ethoxyethyl)-3-methylsulfanylpyrrolidine-2,5-dione
CID 58841262
ethane;1-heptyl-3-methylsulfanylpyrrolidine-2,5-dione
CID 142573296
3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 122418919
bis(1-ethyl-3-methylsulfanylpyrrolidine-2,5-dione);1-ethylpyrrole-2,5-dione;methanethiol
CID 161259143
methanethiol;1-methyl-3-methylsulfanylpyrrolidine-2,5-dione;1-methylpyrrole-2,5-dione
CID 160581032
1-(3-methylbutyl)-3-methylsulfanylpyrrolidine-2,5-dione
CID 130466769
methanethiol;3-methylsulfanyl-1-propylpyrrolidine-2,5-dione;1-propylpyrrole-2,5-dione
CID 158664345
1-(4-methoxybutan-2-yl)-3-methylsulfanylpyrrolidine-2,5-dione
CID 59378711
1-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]-3-methylsulfanylpyrrolidine-2,5-dione
CID 139522248

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methylsulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-chloro-3-methylsulfanylpyrrolidine-2,5-dione (CID 142806162) is 1-chloro-3-methylsulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-chloro-3-methylsulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-chloro-3-methylsulfanylpyrrolidine-2,5-dione is CSC1CC(=O)N(Cl)C1=O.
What is the InChIKey of 1-chloro-3-methylsulfanylpyrrolidine-2,5-dione?
The InChIKey is HVRUMWMSAXPNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClNO2S/c1-10-3-2-4(8)7(6)5(3)9/h3H,2H2,1H3.
What are the key properties of 1-chloro-3-methylsulfanylpyrrolidine-2,5-dione?
1-chloro-3-methylsulfanylpyrrolidine-2,5-dione has a molecular weight of 179.63 g/mol, XLogP of 0.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methylsulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 142806162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).