bis(1-ethyl-3-methylsulfanylpyrrolidine-2,5-dione);1-ethylpyrrole-2,5-dione;methanethiol

C22H37N3O6S4 — CID 161259143

IUPACbis(1-ethyl-3-methylsulfanylpyrrolidine-2,5-dione);1-ethylpyrrole-2,5-dione;methanethiol
SMILESCCN1C(=O)C=CC1=O.CCN1C(=O)CC(SC)C1=O.CCN1C(=O)CC(SC)C1=O.CS.CS
InChIInChI=1S/2C7H11NO2S.C6H7NO2.2CH4S/c2*1-3-8-6(9)4-5(11-2)7(8)10;1-2-7-5(8)3-4-6(7)9;2*1-2/h2*5H,3-4H2,1-2H3;3-4H,2H2,1H3;2*2H,1H3
InChIKeyVCIBUIOOMUYKFU-UHFFFAOYSA-N
MW567.82 g/mol
LogP2.02
Rot. Bonds5

About bis(1-ethyl-3-methylsulfanylpyrrolidine-2,5-dione);1-ethylpyrrole-2,5-dione;methanethiol

bis(1-ethyl-3-methylsulfanylpyrrolidine-2,5-dione);1-ethylpyrrole-2,5-dione;methanethiol (PubChem CID 161259143) has the molecular formula C22H37N3O6S4 and a molecular weight of 567.82 g/mol. Its IUPAC name is bis(1-ethyl-3-methylsulfanylpyrrolidine-2,5-dione);1-ethylpyrrole-2,5-dione;methanethiol.

Molecular Properties

Compound Namebis(1-ethyl-3-methylsulfanylpyrrolidine-2,5-dione);1-ethylpyrrole-2,5-dione;methanethiol
PubChem CID161259143
Molecular FormulaC22H37N3O6S4
Molecular Weight567.82 g/mol
Exact Mass567.16
IUPAC Namebis(1-ethyl-3-methylsulfanylpyrrolidine-2,5-dione);1-ethylpyrrole-2,5-dione;methanethiol
SMILESCCN1C(=O)C=CC1=O.CCN1C(=O)CC(SC)C1=O.CCN1C(=O)CC(SC)C1=O.CS.CS
InChIInChI=1S/2C7H11NO2S.C6H7NO2.2CH4S/c2*1-3-8-6(9)4-5(11-2)7(8)10;1-2-7-5(8)3-4-6(7)9;2*1-2/h2*5H,3-4H2,1-2H3;3-4H,2H2,1H3;2*2H,1H3
InChIKeyVCIBUIOOMUYKFU-UHFFFAOYSA-N
XLogP2.02
TPSA112.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.82
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methanethiol;3-methylsulfanyl-1-propylpyrrolidine-2,5-dione;1-propylpyrrole-2,5-dione
CID 158664345
methanethiol;1-(2-methylpropyl)-3-methylsulfanylpyrrolidine-2,5-dione;1-(2-methylpropyl)pyrrole-2,5-dione
CID 158574620
1-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]-3-methylsulfanylpyrrolidine-2,5-dione
CID 139522248
methanethiol;1-methyl-3-methylsulfanylpyrrolidine-2,5-dione;1-methylpyrrole-2,5-dione
CID 160581032
1-(fluoromethyl)-3-methylsulfanylpyrrolidine-2,5-dione
CID 139393627
1-butyl-3-methylsulfanylpyrrolidine-2,5-dione
CID 58493179
1-(2-ethoxyethyl)-3-methylsulfanylpyrrolidine-2,5-dione
CID 58841262
ethane;1-heptyl-3-methylsulfanylpyrrolidine-2,5-dione
CID 142573296
1-(3-methylbutyl)-3-methylsulfanylpyrrolidine-2,5-dione
CID 130466769
1-chloro-3-methylsulfanylpyrrolidine-2,5-dione
CID 142806162
1-ethyl-3-methylsulfanylpyrrolidine-2,5-dione;1-methyl-3-methylsulfanylpyrrolidine-2,5-dione;N-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]acetamide;3-methylsulfanyl-1-(2-oxopropyl)pyrrolidine-2,5-dione
CID 159615152
3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 122418919

Frequently Asked Questions

What is the IUPAC name of bis(1-ethyl-3-methylsulfanylpyrrolidine-2,5-dione);1-ethylpyrrole-2,5-dione;methanethiol?
The IUPAC name of bis(1-ethyl-3-methylsulfanylpyrrolidine-2,5-dione);1-ethylpyrrole-2,5-dione;methanethiol (CID 161259143) is bis(1-ethyl-3-methylsulfanylpyrrolidine-2,5-dione);1-ethylpyrrole-2,5-dione;methanethiol.
What is the SMILES notation for bis(1-ethyl-3-methylsulfanylpyrrolidine-2,5-dione);1-ethylpyrrole-2,5-dione;methanethiol?
The canonical SMILES for bis(1-ethyl-3-methylsulfanylpyrrolidine-2,5-dione);1-ethylpyrrole-2,5-dione;methanethiol is CCN1C(=O)C=CC1=O.CCN1C(=O)CC(SC)C1=O.CCN1C(=O)CC(SC)C1=O.CS.CS.
What is the InChIKey of bis(1-ethyl-3-methylsulfanylpyrrolidine-2,5-dione);1-ethylpyrrole-2,5-dione;methanethiol?
The InChIKey is VCIBUIOOMUYKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H11NO2S.C6H7NO2.2CH4S/c2*1-3-8-6(9)4-5(11-2)7(8)10;1-2-7-5(8)3-4-6(7)9;2*1-2/h2*5H,3-4H2,1-2H3;3-4H,2H2,1H3;2*2H,1H3.
What are the key properties of bis(1-ethyl-3-methylsulfanylpyrrolidine-2,5-dione);1-ethylpyrrole-2,5-dione;methanethiol?
bis(1-ethyl-3-methylsulfanylpyrrolidine-2,5-dione);1-ethylpyrrole-2,5-dione;methanethiol has a molecular weight of 567.82 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-ethyl-3-methylsulfanylpyrrolidine-2,5-dione);1-ethylpyrrole-2,5-dione;methanethiol is sourced from PubChem (CID 161259143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).