N-methylacetamide;methyl acetate;S-methyl ethanethioate

C9H19NO4S — CID 158109628

IUPACN-methylacetamide;methyl acetate;S-methyl ethanethioate
SMILESCNC(C)=O.COC(C)=O.CSC(C)=O
InChIInChI=1S/C3H7NO.C3H6O2.C3H6OS/c1-3(5)4-2;2*1-3(4)5-2/h1-2H3,(H,4,5);2*1-2H3
InChIKeyFQGNJGNXQWPSRF-UHFFFAOYSA-N
MW237.32 g/mol
LogP0.83
Rot. Bonds

About N-methylacetamide;methyl acetate;S-methyl ethanethioate

N-methylacetamide;methyl acetate;S-methyl ethanethioate (PubChem CID 158109628) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is N-methylacetamide;methyl acetate;S-methyl ethanethioate.

Molecular Properties

Compound NameN-methylacetamide;methyl acetate;S-methyl ethanethioate
PubChem CID158109628
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC NameN-methylacetamide;methyl acetate;S-methyl ethanethioate
SMILESCNC(C)=O.COC(C)=O.CSC(C)=O
InChIInChI=1S/C3H7NO.C3H6O2.C3H6OS/c1-3(5)4-2;2*1-3(4)5-2/h1-2H3,(H,4,5);2*1-2H3
InChIKeyFQGNJGNXQWPSRF-UHFFFAOYSA-N
XLogP0.83
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methylacetamide;methyl acetate;S-methyl ethanethioate?
The IUPAC name of N-methylacetamide;methyl acetate;S-methyl ethanethioate (CID 158109628) is N-methylacetamide;methyl acetate;S-methyl ethanethioate.
What is the SMILES notation for N-methylacetamide;methyl acetate;S-methyl ethanethioate?
The canonical SMILES for N-methylacetamide;methyl acetate;S-methyl ethanethioate is CNC(C)=O.COC(C)=O.CSC(C)=O.
What is the InChIKey of N-methylacetamide;methyl acetate;S-methyl ethanethioate?
The InChIKey is FQGNJGNXQWPSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO.C3H6O2.C3H6OS/c1-3(5)4-2;2*1-3(4)5-2/h1-2H3,(H,4,5);2*1-2H3.
What are the key properties of N-methylacetamide;methyl acetate;S-methyl ethanethioate?
N-methylacetamide;methyl acetate;S-methyl ethanethioate has a molecular weight of 237.32 g/mol, XLogP of 0.83, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylacetamide;methyl acetate;S-methyl ethanethioate is sourced from PubChem (CID 158109628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).