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

C54H124N8O23S31 — CID 160854536

IUPACbis(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
SMILESCNC(=O)SC.CNC(=S)SC.CNS(=O)(=O)SC.CNS(=O)SC.COC(=O)C(=O)SC.COC(=O)SC.COC(=S)SC.COS(=O)(=O)SC.COS(=O)SC.CSC(=O)C(C)=O.CSC(=O)N(C)C.CSC(=O)SC.CSC(=S)N(C)C.CSC(=S)SC.CSC(C)=O.CSC(C)=S.CSS(=O)(=O)N(C)C.CSS(=O)N(C)C
InChIInChI=1S/C4H9NOS.C4H9NS2.C4H6O3S.C4H6O2S.C3H9NO2S2.C3H9NOS2.C3H7NOS.C3H7NS2.C3H6O2S.2C3H6OS2.C3H6OS.C3H6S3.C3H6S2.C2H7NO2S2.C2H7NOS2.C2H6O3S2.C2H6O2S2/c2*1-5(2)4(6)7-3;1-7-3(5)4(6)8-2;1-3(5)4(6)7-2;1-4(2)8(5,6)7-3;1-4(2)7(5)6-3;2*1-4-3(5)6-2;2*1-5-3(4)6-2;1-4-3(5)6-2;1-3(4)5-2;1-5-3(4)6-2;1-3(4)5-2;1-3-7(4,5)6-2;1-3-6(4)5-2;1-5-7(3,4)6-2;1-4-6(3)5-2/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
InChIKeySJRSGRRXJUBEBI-UHFFFAOYSA-N
MW2247.70 g/mol
LogP14.52
Rot. Bonds13

About 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

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 (PubChem CID 160854536) has the molecular formula C54H124N8O23S31 and a molecular weight of 2247.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID160854536
Molecular FormulaC54H124N8O23S31
Molecular Weight2247.70 g/mol
Exact Mass2244.01
IUPAC Namebis(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
SMILESCNC(=O)SC.CNC(=S)SC.CNS(=O)(=O)SC.CNS(=O)SC.COC(=O)C(=O)SC.COC(=O)SC.COC(=S)SC.COS(=O)(=O)SC.COS(=O)SC.CSC(=O)C(C)=O.CSC(=O)N(C)C.CSC(=O)SC.CSC(=S)N(C)C.CSC(=S)SC.CSC(C)=O.CSC(C)=S.CSS(=O)(=O)N(C)C.CSS(=O)N(C)C
InChIInChI=1S/C4H9NOS.C4H9NS2.C4H6O3S.C4H6O2S.C3H9NO2S2.C3H9NOS2.C3H7NOS.C3H7NS2.C3H6O2S.2C3H6OS2.C3H6OS.C3H6S3.C3H6S2.C2H7NO2S2.C2H7NOS2.C2H6O3S2.C2H6O2S2/c2*1-5(2)4(6)7-3;1-7-3(5)4(6)8-2;1-3(5)4(6)7-2;1-4(2)8(5,6)7-3;1-4(2)7(5)6-3;2*1-4-3(5)6-2;2*1-5-3(4)6-2;1-4-3(5)6-2;1-3(4)5-2;1-5-3(4)6-2;1-3(4)5-2;1-3-7(4,5)6-2;1-3-6(4)5-2;1-5-7(3,4)6-2;1-4-6(3)5-2/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
InChIKeySJRSGRRXJUBEBI-UHFFFAOYSA-N
XLogP14.52
TPSA414.49 Ų
H-Bond Donors4
H-Bond Acceptors48
Rotatable Bonds13
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002247.70
LogP ≤ 514.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)SC.CNC(=S)SC.CNS(=O)(=O)SC.CNS(=O)SC.COC(=O)C(=O)SC.COC(=O)SC.COC(=S)SC.COS(=O)(=O)SC.COS(=O)SC.CSC(=O)C(C)=O.CSC(=O)N(C)C.CSC(=O)SC.CSC(=S)N(C)C.CSC(=S)SC.CSC(C)=O.CSC(C)=S.CSS(=O)(=O)N(C)C.CSS(=O)N(C)C.
What is the InChIKey of 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?
The InChIKey is SJRSGRRXJUBEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NOS.C4H9NS2.C4H6O3S.C4H6O2S.C3H9NO2S2.C3H9NOS2.C3H7NOS.C3H7NS2.C3H6O2S.2C3H6OS2.C3H6OS.C3H6S3.C3H6S2.C2H7NO2S2.C2H7NOS2.C2H6O3S2.C2H6O2S2/c2*1-5(2)4(6)7-3;1-7-3(5)4(6)8-2;1-3(5)4(6)7-2;1-4(2)8(5,6)7-3;1-4(2)7(5)6-3;2*1-4-3(5)6-2;2*1-5-3(4)6-2;1-4-3(5)6-2;1-3(4)5-2;1-5-3(4)6-2;1-3(4)5-2;1-3-7(4,5)6-2;1-3-6(4)5-2;1-5-7(3,4)6-2;1-4-6(3)5-2/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 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?
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 has a molecular weight of 2247.70 g/mol, XLogP of 14.52, 13 rotatable bonds, 4 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160854536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).