methanethiol;1-methyl-3-methylsulfanylpyrrolidine-2,5-dione;1-methylpyrrole-2,5-dione

C12H18N2O4S2 — CID 160581032

IUPACmethanethiol;1-methyl-3-methylsulfanylpyrrolidine-2,5-dione;1-methylpyrrole-2,5-dione
SMILESCN1C(=O)C=CC1=O.CS.CSC1CC(=O)N(C)C1=O
InChIInChI=1S/C6H9NO2S.C5H5NO2.CH4S/c1-7-5(8)3-4(10-2)6(7)9;1-6-4(7)2-3-5(6)8;1-2/h4H,3H2,1-2H3;2-3H,1H3;2H,1H3
InChIKeyRBTZSEYIEPPJML-UHFFFAOYSA-N
MW318.42 g/mol
LogP0.19
Rot. Bonds1

About methanethiol;1-methyl-3-methylsulfanylpyrrolidine-2,5-dione;1-methylpyrrole-2,5-dione

methanethiol;1-methyl-3-methylsulfanylpyrrolidine-2,5-dione;1-methylpyrrole-2,5-dione (PubChem CID 160581032) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is methanethiol;1-methyl-3-methylsulfanylpyrrolidine-2,5-dione;1-methylpyrrole-2,5-dione.

Molecular Properties

Compound Namemethanethiol;1-methyl-3-methylsulfanylpyrrolidine-2,5-dione;1-methylpyrrole-2,5-dione
PubChem CID160581032
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Namemethanethiol;1-methyl-3-methylsulfanylpyrrolidine-2,5-dione;1-methylpyrrole-2,5-dione
SMILESCN1C(=O)C=CC1=O.CS.CSC1CC(=O)N(C)C1=O
InChIInChI=1S/C6H9NO2S.C5H5NO2.CH4S/c1-7-5(8)3-4(10-2)6(7)9;1-6-4(7)2-3-5(6)8;1-2/h4H,3H2,1-2H3;2-3H,1H3;2H,1H3
InChIKeyRBTZSEYIEPPJML-UHFFFAOYSA-N
XLogP0.19
TPSA74.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.19
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'}

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Related Compounds

ethane;1-methyl-3-(methyldisulfanyl)pyrrolidine-2,5-dione
CID 176950350
methanethiol;3-methylsulfanyl-1-propylpyrrolidine-2,5-dione;1-propylpyrrole-2,5-dione
CID 158664345
bis(1-ethyl-3-methylsulfanylpyrrolidine-2,5-dione);1-ethylpyrrole-2,5-dione;methanethiol
CID 161259143
methanethiol;1-(2-methylpropyl)-3-methylsulfanylpyrrolidine-2,5-dione;1-(2-methylpropyl)pyrrole-2,5-dione
CID 158574620
3-alumanylsulfanyl-1-methylpyrrolidine-2,5-dione
CID 163606651
1-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]-3-methylsulfanylpyrrolidine-2,5-dione
CID 139522248
(Z)-2-(methylamino)-3-oxidooxyprop-2-ene-1-thiol;1-methyl-3-[(Z)-2-(methylamino)-3-oxidooxyprop-2-enyl]sulfanylpyrrolidine-2,5-dione;1-methylpyrrole-2,5-dione
CID 158266005
1-methyl-3-(1-sulfanylethylsulfanyl)pyrrolidine-2,5-dione;yttrium
CID 58713838
1-chloro-3-methylsulfanylpyrrolidine-2,5-dione
CID 142806162
acetaldehyde;ethane;4-ethyl-1-methyltriazole;methanamine;methane;methanethiol;N-methylacetamide;N-methylethanimine;methyl formate;methylimino(sulfanylidene)methane;1-methyl-3-methylsulfanylpyrrolidine-2,5-dione;1-methylpyrrole-2,5-dione;pentane-3-thione
CID 157129423
3-(2-aminophenyl)sulfanyl-1-methylpyrrolidine-2,5-dione
CID 14956141
1-butyl-3-methylsulfanylpyrrolidine-2,5-dione
CID 58493179

Frequently Asked Questions

What is the IUPAC name of methanethiol;1-methyl-3-methylsulfanylpyrrolidine-2,5-dione;1-methylpyrrole-2,5-dione?
The IUPAC name of methanethiol;1-methyl-3-methylsulfanylpyrrolidine-2,5-dione;1-methylpyrrole-2,5-dione (CID 160581032) is methanethiol;1-methyl-3-methylsulfanylpyrrolidine-2,5-dione;1-methylpyrrole-2,5-dione.
What is the SMILES notation for methanethiol;1-methyl-3-methylsulfanylpyrrolidine-2,5-dione;1-methylpyrrole-2,5-dione?
The canonical SMILES for methanethiol;1-methyl-3-methylsulfanylpyrrolidine-2,5-dione;1-methylpyrrole-2,5-dione is CN1C(=O)C=CC1=O.CS.CSC1CC(=O)N(C)C1=O.
What is the InChIKey of methanethiol;1-methyl-3-methylsulfanylpyrrolidine-2,5-dione;1-methylpyrrole-2,5-dione?
The InChIKey is RBTZSEYIEPPJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S.C5H5NO2.CH4S/c1-7-5(8)3-4(10-2)6(7)9;1-6-4(7)2-3-5(6)8;1-2/h4H,3H2,1-2H3;2-3H,1H3;2H,1H3.
What are the key properties of methanethiol;1-methyl-3-methylsulfanylpyrrolidine-2,5-dione;1-methylpyrrole-2,5-dione?
methanethiol;1-methyl-3-methylsulfanylpyrrolidine-2,5-dione;1-methylpyrrole-2,5-dione has a molecular weight of 318.42 g/mol, XLogP of 0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanethiol;1-methyl-3-methylsulfanylpyrrolidine-2,5-dione;1-methylpyrrole-2,5-dione is sourced from PubChem (CID 160581032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).