N,N-dimethylmethanamine;[dimethylsulfinamoyloxy(methyl)amino]methane;[methoxysulfinyl(methyl)amino]methane;methylsulfanylmethane;methylsulfinylmethane;propan-2-one

C17H48N4O6S4 — CID 91009599

IUPACN,N-dimethylmethanamine;[dimethylsulfinamoyloxy(methyl)amino]methane;[methoxysulfinyl(methyl)amino]methane;methylsulfanylmethane;methylsulfinylmethane;propan-2-one
SMILESCC(C)=O.CN(C)C.CN(C)OS(=O)N(C)C.COS(=O)N(C)C.CS(C)=O.CSC
InChIInChI=1S/C4H12N2O2S.C3H9NO2S.C3H9N.C3H6O.C2H6OS.C2H6S/c1-5(2)8-9(7)6(3)4;1-4(2)7(5)6-3;1-4(2)3;1-3(2)4;1-4(2)3;1-3-2/h1-4H3;1-3H3;1-3H3;2*1-2H3;1-2H3
InChIKeyQHBCFXQPEQHOOB-UHFFFAOYSA-N
MW532.86 g/mol
LogP1.14
Rot. Bonds5

About N,N-dimethylmethanamine;[dimethylsulfinamoyloxy(methyl)amino]methane;[methoxysulfinyl(methyl)amino]methane;methylsulfanylmethane;methylsulfinylmethane;propan-2-one

N,N-dimethylmethanamine;[dimethylsulfinamoyloxy(methyl)amino]methane;[methoxysulfinyl(methyl)amino]methane;methylsulfanylmethane;methylsulfinylmethane;propan-2-one (PubChem CID 91009599) has the molecular formula C17H48N4O6S4 and a molecular weight of 532.86 g/mol. Its IUPAC name is N,N-dimethylmethanamine;[dimethylsulfinamoyloxy(methyl)amino]methane;[methoxysulfinyl(methyl)amino]methane;methylsulfanylmethane;methylsulfinylmethane;propan-2-one.

Molecular Properties

Compound NameN,N-dimethylmethanamine;[dimethylsulfinamoyloxy(methyl)amino]methane;[methoxysulfinyl(methyl)amino]methane;methylsulfanylmethane;methylsulfinylmethane;propan-2-one
PubChem CID91009599
Molecular FormulaC17H48N4O6S4
Molecular Weight532.86 g/mol
Exact Mass532.25
IUPAC NameN,N-dimethylmethanamine;[dimethylsulfinamoyloxy(methyl)amino]methane;[methoxysulfinyl(methyl)amino]methane;methylsulfanylmethane;methylsulfinylmethane;propan-2-one
SMILESCC(C)=O.CN(C)C.CN(C)OS(=O)N(C)C.COS(=O)N(C)C.CS(C)=O.CSC
InChIInChI=1S/C4H12N2O2S.C3H9NO2S.C3H9N.C3H6O.C2H6OS.C2H6S/c1-5(2)8-9(7)6(3)4;1-4(2)7(5)6-3;1-4(2)3;1-3(2)4;1-4(2)3;1-3-2/h1-4H3;1-3H3;1-3H3;2*1-2H3;1-2H3
InChIKeyQHBCFXQPEQHOOB-UHFFFAOYSA-N
XLogP1.14
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.86
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethylmethanamine;[dimethylsulfinamoyloxy(methyl)amino]methane;[methoxysulfinyl(methyl)amino]methane;methylsulfanylmethane;methylsulfinylmethane;propan-2-one?
The IUPAC name of N,N-dimethylmethanamine;[dimethylsulfinamoyloxy(methyl)amino]methane;[methoxysulfinyl(methyl)amino]methane;methylsulfanylmethane;methylsulfinylmethane;propan-2-one (CID 91009599) is N,N-dimethylmethanamine;[dimethylsulfinamoyloxy(methyl)amino]methane;[methoxysulfinyl(methyl)amino]methane;methylsulfanylmethane;methylsulfinylmethane;propan-2-one.
What is the SMILES notation for N,N-dimethylmethanamine;[dimethylsulfinamoyloxy(methyl)amino]methane;[methoxysulfinyl(methyl)amino]methane;methylsulfanylmethane;methylsulfinylmethane;propan-2-one?
The canonical SMILES for N,N-dimethylmethanamine;[dimethylsulfinamoyloxy(methyl)amino]methane;[methoxysulfinyl(methyl)amino]methane;methylsulfanylmethane;methylsulfinylmethane;propan-2-one is CC(C)=O.CN(C)C.CN(C)OS(=O)N(C)C.COS(=O)N(C)C.CS(C)=O.CSC.
What is the InChIKey of N,N-dimethylmethanamine;[dimethylsulfinamoyloxy(methyl)amino]methane;[methoxysulfinyl(methyl)amino]methane;methylsulfanylmethane;methylsulfinylmethane;propan-2-one?
The InChIKey is QHBCFXQPEQHOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N2O2S.C3H9NO2S.C3H9N.C3H6O.C2H6OS.C2H6S/c1-5(2)8-9(7)6(3)4;1-4(2)7(5)6-3;1-4(2)3;1-3(2)4;1-4(2)3;1-3-2/h1-4H3;1-3H3;1-3H3;2*1-2H3;1-2H3.
What are the key properties of N,N-dimethylmethanamine;[dimethylsulfinamoyloxy(methyl)amino]methane;[methoxysulfinyl(methyl)amino]methane;methylsulfanylmethane;methylsulfinylmethane;propan-2-one?
N,N-dimethylmethanamine;[dimethylsulfinamoyloxy(methyl)amino]methane;[methoxysulfinyl(methyl)amino]methane;methylsulfanylmethane;methylsulfinylmethane;propan-2-one has a molecular weight of 532.86 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylmethanamine;[dimethylsulfinamoyloxy(methyl)amino]methane;[methoxysulfinyl(methyl)amino]methane;methylsulfanylmethane;methylsulfinylmethane;propan-2-one is sourced from PubChem (CID 91009599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).