methane;N-methylacetamide;methyl acetate;methyl ethanedithioate;N-methylethanethioamide;S-methyl ethanethioate;O-methyl ethanethioate;propan-2-one

C27H68N2O6S5 — CID 158350429

IUPACmethane;N-methylacetamide;methyl acetate;methyl ethanedithioate;N-methylethanethioamide;S-methyl ethanethioate;O-methyl ethanethioate;propan-2-one
SMILESC.C.C.C.C.C.CC(C)=O.CNC(C)=O.CNC(C)=S.COC(C)=O.COC(C)=S.CSC(C)=O.CSC(C)=S
InChIInChI=1S/C3H7NO.C3H7NS.C3H6O2.2C3H6OS.C3H6O.C3H6S2.6CH4/c2*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;;;;;;/h2*1-2H3,(H,4,5);3*1-2H3;1-2H3;1-2H3;6*1H4
InChIKeyGSGBLXPGLGLATC-UHFFFAOYSA-N
MW677.18 g/mol
LogP8.47
Rot. Bonds

About methane;N-methylacetamide;methyl acetate;methyl ethanedithioate;N-methylethanethioamide;S-methyl ethanethioate;O-methyl ethanethioate;propan-2-one

methane;N-methylacetamide;methyl acetate;methyl ethanedithioate;N-methylethanethioamide;S-methyl ethanethioate;O-methyl ethanethioate;propan-2-one (PubChem CID 158350429) has the molecular formula C27H68N2O6S5 and a molecular weight of 677.18 g/mol. Its IUPAC name is methane;N-methylacetamide;methyl acetate;methyl ethanedithioate;N-methylethanethioamide;S-methyl ethanethioate;O-methyl ethanethioate;propan-2-one.

Molecular Properties

Compound Namemethane;N-methylacetamide;methyl acetate;methyl ethanedithioate;N-methylethanethioamide;S-methyl ethanethioate;O-methyl ethanethioate;propan-2-one
PubChem CID158350429
Molecular FormulaC27H68N2O6S5
Molecular Weight677.18 g/mol
Exact Mass676.37
IUPAC Namemethane;N-methylacetamide;methyl acetate;methyl ethanedithioate;N-methylethanethioamide;S-methyl ethanethioate;O-methyl ethanethioate;propan-2-one
SMILESC.C.C.C.C.C.CC(C)=O.CNC(C)=O.CNC(C)=S.COC(C)=O.COC(C)=S.CSC(C)=O.CSC(C)=S
InChIInChI=1S/C3H7NO.C3H7NS.C3H6O2.2C3H6OS.C3H6O.C3H6S2.6CH4/c2*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;;;;;;/h2*1-2H3,(H,4,5);3*1-2H3;1-2H3;1-2H3;6*1H4
InChIKeyGSGBLXPGLGLATC-UHFFFAOYSA-N
XLogP8.47
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500677.18
LogP ≤ 58.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methane;N-methylacetamide;methyl acetate;methyl ethanedithioate;N-methylethanethioamide;S-methyl ethanethioate;O-methyl ethanethioate;propan-2-one?
The IUPAC name of methane;N-methylacetamide;methyl acetate;methyl ethanedithioate;N-methylethanethioamide;S-methyl ethanethioate;O-methyl ethanethioate;propan-2-one (CID 158350429) is methane;N-methylacetamide;methyl acetate;methyl ethanedithioate;N-methylethanethioamide;S-methyl ethanethioate;O-methyl ethanethioate;propan-2-one.
What is the SMILES notation for methane;N-methylacetamide;methyl acetate;methyl ethanedithioate;N-methylethanethioamide;S-methyl ethanethioate;O-methyl ethanethioate;propan-2-one?
The canonical SMILES for methane;N-methylacetamide;methyl acetate;methyl ethanedithioate;N-methylethanethioamide;S-methyl ethanethioate;O-methyl ethanethioate;propan-2-one is C.C.C.C.C.C.CC(C)=O.CNC(C)=O.CNC(C)=S.COC(C)=O.COC(C)=S.CSC(C)=O.CSC(C)=S.
What is the InChIKey of methane;N-methylacetamide;methyl acetate;methyl ethanedithioate;N-methylethanethioamide;S-methyl ethanethioate;O-methyl ethanethioate;propan-2-one?
The InChIKey is GSGBLXPGLGLATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO.C3H7NS.C3H6O2.2C3H6OS.C3H6O.C3H6S2.6CH4/c2*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;;;;;;/h2*1-2H3,(H,4,5);3*1-2H3;1-2H3;1-2H3;6*1H4.
What are the key properties of methane;N-methylacetamide;methyl acetate;methyl ethanedithioate;N-methylethanethioamide;S-methyl ethanethioate;O-methyl ethanethioate;propan-2-one?
methane;N-methylacetamide;methyl acetate;methyl ethanedithioate;N-methylethanethioamide;S-methyl ethanethioate;O-methyl ethanethioate;propan-2-one has a molecular weight of 677.18 g/mol, XLogP of 8.47, 0 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methane;N-methylacetamide;methyl acetate;methyl ethanedithioate;N-methylethanethioamide;S-methyl ethanethioate;O-methyl ethanethioate;propan-2-one is sourced from PubChem (CID 158350429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).