methanethiol;1-(2-methylpropyl)-3-methylsulfanylpyrrolidine-2,5-dione;1-(2-methylpropyl)pyrrole-2,5-dione

C18H30N2O4S2 — CID 158574620

IUPACmethanethiol;1-(2-methylpropyl)-3-methylsulfanylpyrrolidine-2,5-dione;1-(2-methylpropyl)pyrrole-2,5-dione
SMILESCC(C)CN1C(=O)C=CC1=O.CS.CSC1CC(=O)N(CC(C)C)C1=O
InChIInChI=1S/C9H15NO2S.C8H11NO2.CH4S/c1-6(2)5-10-8(11)4-7(13-3)9(10)12;1-6(2)5-9-7(10)3-4-8(9)11;1-2/h6-7H,4-5H2,1-3H3;3-4,6H,5H2,1-2H3;2H,1H3
InChIKeyHSMVTWKOXFGWMM-UHFFFAOYSA-N
MW402.58 g/mol
LogP2.25
Rot. Bonds5

About methanethiol;1-(2-methylpropyl)-3-methylsulfanylpyrrolidine-2,5-dione;1-(2-methylpropyl)pyrrole-2,5-dione

methanethiol;1-(2-methylpropyl)-3-methylsulfanylpyrrolidine-2,5-dione;1-(2-methylpropyl)pyrrole-2,5-dione (PubChem CID 158574620) has the molecular formula C18H30N2O4S2 and a molecular weight of 402.58 g/mol. Its IUPAC name is methanethiol;1-(2-methylpropyl)-3-methylsulfanylpyrrolidine-2,5-dione;1-(2-methylpropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Namemethanethiol;1-(2-methylpropyl)-3-methylsulfanylpyrrolidine-2,5-dione;1-(2-methylpropyl)pyrrole-2,5-dione
PubChem CID158574620
Molecular FormulaC18H30N2O4S2
Molecular Weight402.58 g/mol
Exact Mass402.16
IUPAC Namemethanethiol;1-(2-methylpropyl)-3-methylsulfanylpyrrolidine-2,5-dione;1-(2-methylpropyl)pyrrole-2,5-dione
SMILESCC(C)CN1C(=O)C=CC1=O.CS.CSC1CC(=O)N(CC(C)C)C1=O
InChIInChI=1S/C9H15NO2S.C8H11NO2.CH4S/c1-6(2)5-10-8(11)4-7(13-3)9(10)12;1-6(2)5-9-7(10)3-4-8(9)11;1-2/h6-7H,4-5H2,1-3H3;3-4,6H,5H2,1-2H3;2H,1H3
InChIKeyHSMVTWKOXFGWMM-UHFFFAOYSA-N
XLogP2.25
TPSA74.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methanethiol;1-(2-methylpropyl)-3-methylsulfanylpyrrolidine-2,5-dione;1-(2-methylpropyl)pyrrole-2,5-dione with MolForge

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Related Compounds

bis(1-ethyl-3-methylsulfanylpyrrolidine-2,5-dione);1-ethylpyrrole-2,5-dione;methanethiol
CID 161259143
methanethiol;3-methylsulfanyl-1-propylpyrrolidine-2,5-dione;1-propylpyrrole-2,5-dione
CID 158664345
1-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]-3-methylsulfanylpyrrolidine-2,5-dione
CID 139522248
1-(3-methylbutyl)-3-methylsulfanylpyrrolidine-2,5-dione
CID 130466769
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
3-(hydroxymethyl)-1-(2-methylpropyl)pyrrolidine-2,5-dione
CID 105441620
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
1-(2-methyl-3-methylsulfanylpropyl)pyrrole-2,5-dione
CID 63964997

Frequently Asked Questions

What is the IUPAC name of methanethiol;1-(2-methylpropyl)-3-methylsulfanylpyrrolidine-2,5-dione;1-(2-methylpropyl)pyrrole-2,5-dione?
The IUPAC name of methanethiol;1-(2-methylpropyl)-3-methylsulfanylpyrrolidine-2,5-dione;1-(2-methylpropyl)pyrrole-2,5-dione (CID 158574620) is methanethiol;1-(2-methylpropyl)-3-methylsulfanylpyrrolidine-2,5-dione;1-(2-methylpropyl)pyrrole-2,5-dione.
What is the SMILES notation for methanethiol;1-(2-methylpropyl)-3-methylsulfanylpyrrolidine-2,5-dione;1-(2-methylpropyl)pyrrole-2,5-dione?
The canonical SMILES for methanethiol;1-(2-methylpropyl)-3-methylsulfanylpyrrolidine-2,5-dione;1-(2-methylpropyl)pyrrole-2,5-dione is CC(C)CN1C(=O)C=CC1=O.CS.CSC1CC(=O)N(CC(C)C)C1=O.
What is the InChIKey of methanethiol;1-(2-methylpropyl)-3-methylsulfanylpyrrolidine-2,5-dione;1-(2-methylpropyl)pyrrole-2,5-dione?
The InChIKey is HSMVTWKOXFGWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S.C8H11NO2.CH4S/c1-6(2)5-10-8(11)4-7(13-3)9(10)12;1-6(2)5-9-7(10)3-4-8(9)11;1-2/h6-7H,4-5H2,1-3H3;3-4,6H,5H2,1-2H3;2H,1H3.
What are the key properties of methanethiol;1-(2-methylpropyl)-3-methylsulfanylpyrrolidine-2,5-dione;1-(2-methylpropyl)pyrrole-2,5-dione?
methanethiol;1-(2-methylpropyl)-3-methylsulfanylpyrrolidine-2,5-dione;1-(2-methylpropyl)pyrrole-2,5-dione has a molecular weight of 402.58 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanethiol;1-(2-methylpropyl)-3-methylsulfanylpyrrolidine-2,5-dione;1-(2-methylpropyl)pyrrole-2,5-dione is sourced from PubChem (CID 158574620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).