butane-2,3-dione;N,N-dimethylacetamide;N,N-dimethylethanethioamide;N,N-dimethylmethanesulfinamide;N,N-dimethylmethanesulfonamide;N-methylacetamide;methyl acetate;methyl ethanedithioate;N-methylethanethioamide;S-methyl ethanethioate;O-methyl ethanethioate;N-methylmethanesulfinamide;methyl methanesulfinate;N-methylmethanesulfonamide;methyl methanesulfonate;methyl 2-oxopropanoate;propane-2-thione;propan-2-one

C54H124N8O23S13 — CID 161032679

IUPACbutane-2,3-dione;N,N-dimethylacetamide;N,N-dimethylethanethioamide;N,N-dimethylmethanesulfinamide;N,N-dimethylmethanesulfonamide;N-methylacetamide;methyl acetate;methyl ethanedithioate;N-methylethanethioamide;S-methyl ethanethioate;O-methyl ethanethioate;N-methylmethanesulfinamide;methyl methanesulfinate;N-methylmethanesulfonamide;methyl methanesulfonate;methyl 2-oxopropanoate;propane-2-thione;propan-2-one
SMILESCC(=O)C(C)=O.CC(=O)N(C)C.CC(=S)N(C)C.CC(C)=O.CC(C)=S.CN(C)S(C)(=O)=O.CN(C)S(C)=O.CNC(C)=O.CNC(C)=S.CNS(C)(=O)=O.CNS(C)=O.COC(=O)C(C)=O.COC(C)=O.COC(C)=S.COS(C)(=O)=O.COS(C)=O.CSC(C)=O.CSC(C)=S
InChIInChI=1S/C4H9NO.C4H9NS.C4H6O3.C4H6O2.C3H9NO2S.C3H9NOS.C3H7NO.C3H7NS.C3H6O2.2C3H6OS.C3H6O.C3H6S2.C3H6S.C2H7NO2S.C2H7NOS.C2H6O3S.C2H6O2S/c2*1-4(6)5(2)3;1-3(5)4(6)7-2;1-3(5)4(2)6;1-4(2)7(3,5)6;1-4(2)6(3)5;2*1-3(5)4-2;2*1-3(4)5-2;1-3(5)4-2;1-3(2)4;1-3(4)5-2;1-3(2)4;1-3-6(2,4)5;1-3-5(2)4;1-5-6(2,3)4;1-4-5(2)3/h2*1-3H3;1-2H3;1-2H3;1-3H3;1-3H3;2*1-2H3,(H,4,5);3*1-2H3;1-2H3;1-2H3;1-2H3;3H,1-2H3;3H,1-2H3;1-2H3;1-2H3
InChIKeyTZVFRPSWZMNWKJ-UHFFFAOYSA-N
MW1670.49 g/mol
LogP4.48
Rot. Bonds8

About butane-2,3-dione;N,N-dimethylacetamide;N,N-dimethylethanethioamide;N,N-dimethylmethanesulfinamide;N,N-dimethylmethanesulfonamide;N-methylacetamide;methyl acetate;methyl ethanedithioate;N-methylethanethioamide;S-methyl ethanethioate;O-methyl ethanethioate;N-methylmethanesulfinamide;methyl methanesulfinate;N-methylmethanesulfonamide;methyl methanesulfonate;methyl 2-oxopropanoate;propane-2-thione;propan-2-one

butane-2,3-dione;N,N-dimethylacetamide;N,N-dimethylethanethioamide;N,N-dimethylmethanesulfinamide;N,N-dimethylmethanesulfonamide;N-methylacetamide;methyl acetate;methyl ethanedithioate;N-methylethanethioamide;S-methyl ethanethioate;O-methyl ethanethioate;N-methylmethanesulfinamide;methyl methanesulfinate;N-methylmethanesulfonamide;methyl methanesulfonate;methyl 2-oxopropanoate;propane-2-thione;propan-2-one (PubChem CID 161032679) has the molecular formula C54H124N8O23S13 and a molecular weight of 1670.49 g/mol. Its IUPAC name is butane-2,3-dione;N,N-dimethylacetamide;N,N-dimethylethanethioamide;N,N-dimethylmethanesulfinamide;N,N-dimethylmethanesulfonamide;N-methylacetamide;methyl acetate;methyl ethanedithioate;N-methylethanethioamide;S-methyl ethanethioate;O-methyl ethanethioate;N-methylmethanesulfinamide;methyl methanesulfinate;N-methylmethanesulfonamide;methyl methanesulfonate;methyl 2-oxopropanoate;propane-2-thione;propan-2-one.

Molecular Properties

Compound Namebutane-2,3-dione;N,N-dimethylacetamide;N,N-dimethylethanethioamide;N,N-dimethylmethanesulfinamide;N,N-dimethylmethanesulfonamide;N-methylacetamide;methyl acetate;methyl ethanedithioate;N-methylethanethioamide;S-methyl ethanethioate;O-methyl ethanethioate;N-methylmethanesulfinamide;methyl methanesulfinate;N-methylmethanesulfonamide;methyl methanesulfonate;methyl 2-oxopropanoate;propane-2-thione;propan-2-one
PubChem CID161032679
Molecular FormulaC54H124N8O23S13
Molecular Weight1670.49 g/mol
Exact Mass1668.51
IUPAC Namebutane-2,3-dione;N,N-dimethylacetamide;N,N-dimethylethanethioamide;N,N-dimethylmethanesulfinamide;N,N-dimethylmethanesulfonamide;N-methylacetamide;methyl acetate;methyl ethanedithioate;N-methylethanethioamide;S-methyl ethanethioate;O-methyl ethanethioate;N-methylmethanesulfinamide;methyl methanesulfinate;N-methylmethanesulfonamide;methyl methanesulfonate;methyl 2-oxopropanoate;propane-2-thione;propan-2-one
SMILESCC(=O)C(C)=O.CC(=O)N(C)C.CC(=S)N(C)C.CC(C)=O.CC(C)=S.CN(C)S(C)(=O)=O.CN(C)S(C)=O.CNC(C)=O.CNC(C)=S.CNS(C)(=O)=O.CNS(C)=O.COC(=O)C(C)=O.COC(C)=O.COC(C)=S.COS(C)(=O)=O.COS(C)=O.CSC(C)=O.CSC(C)=S
InChIInChI=1S/C4H9NO.C4H9NS.C4H6O3.C4H6O2.C3H9NO2S.C3H9NOS.C3H7NO.C3H7NS.C3H6O2.2C3H6OS.C3H6O.C3H6S2.C3H6S.C2H7NO2S.C2H7NOS.C2H6O3S.C2H6O2S/c2*1-4(6)5(2)3;1-3(5)4(6)7-2;1-3(5)4(2)6;1-4(2)7(3,5)6;1-4(2)6(3)5;2*1-3(5)4-2;2*1-3(4)5-2;1-3(5)4-2;1-3(2)4;1-3(4)5-2;1-3(2)4;1-3-6(2,4)5;1-3-5(2)4;1-5-6(2,3)4;1-4-5(2)3/h2*1-3H3;1-2H3;1-2H3;1-3H3;1-3H3;2*1-2H3,(H,4,5);3*1-2H3;1-2H3;1-2H3;1-2H3;3H,1-2H3;3H,1-2H3;1-2H3;1-2H3
InChIKeyTZVFRPSWZMNWKJ-UHFFFAOYSA-N
XLogP4.48
TPSA414.49 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds8
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001670.49
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze butane-2,3-dione;N,N-dimethylacetamide;N,N-dimethylethanethioamide;N,N-dimethylmethanesulfinamide;N,N-dimethylmethanesulfonamide;N-methylacetamide;methyl acetate;methyl ethanedithioate;N-methylethanethioamide;S-methyl ethanethioate;O-methyl ethanethioate;N-methylmethanesulfinamide;methyl methanesulfinate;N-methylmethanesulfonamide;methyl methanesulfonate;methyl 2-oxopropanoate;propane-2-thione;propan-2-one with MolForge

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Related Compounds

bis(N,N-dimethylacetamide);bis(N,N-dimethylethanethioamide);N,N-dimethylmethanamine;methane;methoxymethane;methyl acetate;methyl methanesulfinate;methylsulfanylmethane;methylsulfanyloxymethane;propan-2-one
CID 158439187
bis(N,N-dimethylacetamide);N,N-dimethylmethanamine;bis(N,N-dimethylmethanesulfonamide);ethene;methane;methyl acetate;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;propan-2-one
CID 158249175
acetamide;acetic acid;N,N-dimethylacetamide;N,N-dimethylmethanamine;bis(N,N-dimethylmethanesulfonamide);methane;methanesulfonamide;N-methylacetamide;methyl acetate;N-methylmethanamine;tris(N-methylmethanesulfonamide);methylsulfonylmethane
CID 158597077
methoxymethane;N-methylacetamide;methyl acetate;S-methyl ethanethioate;N-methylmethanamine;methylsulfanylmethane;propan-2-one
CID 158787534
bis(N,N-dimethylacetamide);methyl acetate;propan-2-one
CID 161062659
N,N-dimethylacetamide;N,N-dimethylmethanamine;ethane;methane;N-methylacetamide;methyl acetate;propane;bis(propan-2-one)
CID 159346586
bis(methylsulfanyl)methanethione;bis(methylsulfanyl)methanone;methyl N,N-dimethylcarbamodithioate;S-methyl N,N-dimethylcarbamothioate;methyl ethanedithioate;S-methyl ethanethioate;methyl N-methylcarbamodithioate;S-methyl N-methylcarbamothioate;methyl methylsulfanylformate;O-methyl methylsulfanylmethanethioate;methyl 2-methylsulfanyl-2-oxoacetate;[methyl(methylsulfanylsulfinyl)amino]methane;[methyl(methylsulfanylsulfonyl)amino]methane;S-methyl 2-oxopropanethioate;(methylsulfanylsulfinylamino)methane;methylsulfanylsulfinyloxymethane;(methylsulfanylsulfonylamino)methane;methylsulfanylsulfonyloxymethane
CID 160854536
dimethoxy(dimethyl)silane;N,N-dimethylmethanamine;2,2-dimethylpropane;methoxymethane;N-methylacetamide;methyl acetate;N-methylmethanamine;methyl methanesulfonate;methyl N-methylcarbamate;2-methylpropane;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;propane;propan-2-one;tetramethylsilane
CID 159126287
CID 87704486
CID 87704486
butan-2-one;ethanethioamide;N-ethylacetamide;methane;N-methylacetamide;methyl acetate;methylsulfinylmethane;methylsulfonylmethane;propan-2-one
CID 167596500
1-methoxy-N-methylethenamine;N-methylacetamide;N-methylmethanesulfonamide;methyl N-methylsulfamate;1-N,1-N',1-N'-trimethylethene-1,1-diamine
CID 157177143
1,3-dimethylthiourea;1,3-dimethylurea;N-methylacetamide;N-methylethanethioamide;methyl 2-(methylamino)-2-oxoacetate;methyl N-methylcarbamate;methyl N-methylcarbamodithioate;S-methyl N-methylcarbamothioate;O-methyl N-methylcarbamothioate;N-methyl-2-oxopropanamide;1,1,3-trimethylurea
CID 159413834

Frequently Asked Questions

What is the IUPAC name of butane-2,3-dione;N,N-dimethylacetamide;N,N-dimethylethanethioamide;N,N-dimethylmethanesulfinamide;N,N-dimethylmethanesulfonamide;N-methylacetamide;methyl acetate;methyl ethanedithioate;N-methylethanethioamide;S-methyl ethanethioate;O-methyl ethanethioate;N-methylmethanesulfinamide;methyl methanesulfinate;N-methylmethanesulfonamide;methyl methanesulfonate;methyl 2-oxopropanoate;propane-2-thione;propan-2-one?
The IUPAC name of butane-2,3-dione;N,N-dimethylacetamide;N,N-dimethylethanethioamide;N,N-dimethylmethanesulfinamide;N,N-dimethylmethanesulfonamide;N-methylacetamide;methyl acetate;methyl ethanedithioate;N-methylethanethioamide;S-methyl ethanethioate;O-methyl ethanethioate;N-methylmethanesulfinamide;methyl methanesulfinate;N-methylmethanesulfonamide;methyl methanesulfonate;methyl 2-oxopropanoate;propane-2-thione;propan-2-one (CID 161032679) is butane-2,3-dione;N,N-dimethylacetamide;N,N-dimethylethanethioamide;N,N-dimethylmethanesulfinamide;N,N-dimethylmethanesulfonamide;N-methylacetamide;methyl acetate;methyl ethanedithioate;N-methylethanethioamide;S-methyl ethanethioate;O-methyl ethanethioate;N-methylmethanesulfinamide;methyl methanesulfinate;N-methylmethanesulfonamide;methyl methanesulfonate;methyl 2-oxopropanoate;propane-2-thione;propan-2-one.
What is the SMILES notation for butane-2,3-dione;N,N-dimethylacetamide;N,N-dimethylethanethioamide;N,N-dimethylmethanesulfinamide;N,N-dimethylmethanesulfonamide;N-methylacetamide;methyl acetate;methyl ethanedithioate;N-methylethanethioamide;S-methyl ethanethioate;O-methyl ethanethioate;N-methylmethanesulfinamide;methyl methanesulfinate;N-methylmethanesulfonamide;methyl methanesulfonate;methyl 2-oxopropanoate;propane-2-thione;propan-2-one?
The canonical SMILES for butane-2,3-dione;N,N-dimethylacetamide;N,N-dimethylethanethioamide;N,N-dimethylmethanesulfinamide;N,N-dimethylmethanesulfonamide;N-methylacetamide;methyl acetate;methyl ethanedithioate;N-methylethanethioamide;S-methyl ethanethioate;O-methyl ethanethioate;N-methylmethanesulfinamide;methyl methanesulfinate;N-methylmethanesulfonamide;methyl methanesulfonate;methyl 2-oxopropanoate;propane-2-thione;propan-2-one is CC(=O)C(C)=O.CC(=O)N(C)C.CC(=S)N(C)C.CC(C)=O.CC(C)=S.CN(C)S(C)(=O)=O.CN(C)S(C)=O.CNC(C)=O.CNC(C)=S.CNS(C)(=O)=O.CNS(C)=O.COC(=O)C(C)=O.COC(C)=O.COC(C)=S.COS(C)(=O)=O.COS(C)=O.CSC(C)=O.CSC(C)=S.
What is the InChIKey of butane-2,3-dione;N,N-dimethylacetamide;N,N-dimethylethanethioamide;N,N-dimethylmethanesulfinamide;N,N-dimethylmethanesulfonamide;N-methylacetamide;methyl acetate;methyl ethanedithioate;N-methylethanethioamide;S-methyl ethanethioate;O-methyl ethanethioate;N-methylmethanesulfinamide;methyl methanesulfinate;N-methylmethanesulfonamide;methyl methanesulfonate;methyl 2-oxopropanoate;propane-2-thione;propan-2-one?
The InChIKey is TZVFRPSWZMNWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO.C4H9NS.C4H6O3.C4H6O2.C3H9NO2S.C3H9NOS.C3H7NO.C3H7NS.C3H6O2.2C3H6OS.C3H6O.C3H6S2.C3H6S.C2H7NO2S.C2H7NOS.C2H6O3S.C2H6O2S/c2*1-4(6)5(2)3;1-3(5)4(6)7-2;1-3(5)4(2)6;1-4(2)7(3,5)6;1-4(2)6(3)5;2*1-3(5)4-2;2*1-3(4)5-2;1-3(5)4-2;1-3(2)4;1-3(4)5-2;1-3(2)4;1-3-6(2,4)5;1-3-5(2)4;1-5-6(2,3)4;1-4-5(2)3/h2*1-3H3;1-2H3;1-2H3;1-3H3;1-3H3;2*1-2H3,(H,4,5);3*1-2H3;1-2H3;1-2H3;1-2H3;3H,1-2H3;3H,1-2H3;1-2H3;1-2H3.
What are the key properties of butane-2,3-dione;N,N-dimethylacetamide;N,N-dimethylethanethioamide;N,N-dimethylmethanesulfinamide;N,N-dimethylmethanesulfonamide;N-methylacetamide;methyl acetate;methyl ethanedithioate;N-methylethanethioamide;S-methyl ethanethioate;O-methyl ethanethioate;N-methylmethanesulfinamide;methyl methanesulfinate;N-methylmethanesulfonamide;methyl methanesulfonate;methyl 2-oxopropanoate;propane-2-thione;propan-2-one?
butane-2,3-dione;N,N-dimethylacetamide;N,N-dimethylethanethioamide;N,N-dimethylmethanesulfinamide;N,N-dimethylmethanesulfonamide;N-methylacetamide;methyl acetate;methyl ethanedithioate;N-methylethanethioamide;S-methyl ethanethioate;O-methyl ethanethioate;N-methylmethanesulfinamide;methyl methanesulfinate;N-methylmethanesulfonamide;methyl methanesulfonate;methyl 2-oxopropanoate;propane-2-thione;propan-2-one has a molecular weight of 1670.49 g/mol, XLogP of 4.48, 8 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for butane-2,3-dione;N,N-dimethylacetamide;N,N-dimethylethanethioamide;N,N-dimethylmethanesulfinamide;N,N-dimethylmethanesulfonamide;N-methylacetamide;methyl acetate;methyl ethanedithioate;N-methylethanethioamide;S-methyl ethanethioate;O-methyl ethanethioate;N-methylmethanesulfinamide;methyl methanesulfinate;N-methylmethanesulfonamide;methyl methanesulfonate;methyl 2-oxopropanoate;propane-2-thione;propan-2-one is sourced from PubChem (CID 161032679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).