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

C13H35NO4S — CID 158093558

IUPACmethane;N-methylacetamide;methyl acetate;S-methyl ethanethioate
SMILESC.C.C.C.CNC(C)=O.COC(C)=O.CSC(C)=O
InChIInChI=1S/C3H7NO.C3H6O2.C3H6OS.4CH4/c1-3(5)4-2;2*1-3(4)5-2;;;;/h1-2H3,(H,4,5);2*1-2H3;4*1H4
InChIKeyFOJZQVPPMKRAQC-UHFFFAOYSA-N
MW301.49 g/mol
LogP3.37
Rot. Bonds

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

methane;N-methylacetamide;methyl acetate;S-methyl ethanethioate (PubChem CID 158093558) has the molecular formula C13H35NO4S and a molecular weight of 301.49 g/mol. Its IUPAC name is methane;N-methylacetamide;methyl acetate;S-methyl ethanethioate.

Molecular Properties

Compound Namemethane;N-methylacetamide;methyl acetate;S-methyl ethanethioate
PubChem CID158093558
Molecular FormulaC13H35NO4S
Molecular Weight301.49 g/mol
Exact Mass301.23
IUPAC Namemethane;N-methylacetamide;methyl acetate;S-methyl ethanethioate
SMILESC.C.C.C.CNC(C)=O.COC(C)=O.CSC(C)=O
InChIInChI=1S/C3H7NO.C3H6O2.C3H6OS.4CH4/c1-3(5)4-2;2*1-3(4)5-2;;;;/h1-2H3,(H,4,5);2*1-2H3;4*1H4
InChIKeyFOJZQVPPMKRAQC-UHFFFAOYSA-N
XLogP3.37
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.49
LogP ≤ 53.37
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 methane;N-methylacetamide;methyl acetate;S-methyl ethanethioate?
The IUPAC name of methane;N-methylacetamide;methyl acetate;S-methyl ethanethioate (CID 158093558) is methane;N-methylacetamide;methyl acetate;S-methyl ethanethioate.
What is the SMILES notation for methane;N-methylacetamide;methyl acetate;S-methyl ethanethioate?
The canonical SMILES for methane;N-methylacetamide;methyl acetate;S-methyl ethanethioate is C.C.C.C.CNC(C)=O.COC(C)=O.CSC(C)=O.
What is the InChIKey of methane;N-methylacetamide;methyl acetate;S-methyl ethanethioate?
The InChIKey is FOJZQVPPMKRAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO.C3H6O2.C3H6OS.4CH4/c1-3(5)4-2;2*1-3(4)5-2;;;;/h1-2H3,(H,4,5);2*1-2H3;4*1H4.
What are the key properties of methane;N-methylacetamide;methyl acetate;S-methyl ethanethioate?
methane;N-methylacetamide;methyl acetate;S-methyl ethanethioate has a molecular weight of 301.49 g/mol, XLogP of 3.37, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;N-methylacetamide;methyl acetate;S-methyl ethanethioate is sourced from PubChem (CID 158093558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).