acetic acid;1,1-difluoro-1-methoxyethane;ethane;methanol;methyl acetate;methylboronic acid;O-methyl ethanethioate

C29H78B2F2O13S — CID 158722861

IUPACacetic acid;1,1-difluoro-1-methoxyethane;ethane;methanol;methyl acetate;methylboronic acid;O-methyl ethanethioate
SMILESCB(O)O.CB(O)O.CC.CC.CC.CC.CC.CC.CC(=O)O.CO.COC(C)(F)F.COC(C)=O.COC(C)=O.COC(C)=S
InChIInChI=1S/C3H6F2O.2C3H6O2.C3H6OS.C2H4O2.6C2H6.2CH5BO2.CH4O/c1-3(4,5)6-2;2*1-3(4)5-2;1-3(5)4-2;1-2(3)4;6*1-2;2*1-2(3)4;1-2/h1-2H3;3*1-2H3;1H3,(H,3,4);6*1-2H3;2*3-4H,1H3;2H,1H3
InChIKeyVGSPOEXWAMXHCD-UHFFFAOYSA-N
MW726.62 g/mol
LogP6.62
Rot. Bonds1

About acetic acid;1,1-difluoro-1-methoxyethane;ethane;methanol;methyl acetate;methylboronic acid;O-methyl ethanethioate

acetic acid;1,1-difluoro-1-methoxyethane;ethane;methanol;methyl acetate;methylboronic acid;O-methyl ethanethioate (PubChem CID 158722861) has the molecular formula C29H78B2F2O13S and a molecular weight of 726.62 g/mol. Its IUPAC name is acetic acid;1,1-difluoro-1-methoxyethane;ethane;methanol;methyl acetate;methylboronic acid;O-methyl ethanethioate.

Molecular Properties

Compound Nameacetic acid;1,1-difluoro-1-methoxyethane;ethane;methanol;methyl acetate;methylboronic acid;O-methyl ethanethioate
PubChem CID158722861
Molecular FormulaC29H78B2F2O13S
Molecular Weight726.62 g/mol
Exact Mass726.53
IUPAC Nameacetic acid;1,1-difluoro-1-methoxyethane;ethane;methanol;methyl acetate;methylboronic acid;O-methyl ethanethioate
SMILESCB(O)O.CB(O)O.CC.CC.CC.CC.CC.CC.CC(=O)O.CO.COC(C)(F)F.COC(C)=O.COC(C)=O.COC(C)=S
InChIInChI=1S/C3H6F2O.2C3H6O2.C3H6OS.C2H4O2.6C2H6.2CH5BO2.CH4O/c1-3(4,5)6-2;2*1-3(4)5-2;1-3(5)4-2;1-2(3)4;6*1-2;2*1-2(3)4;1-2/h1-2H3;3*1-2H3;1H3,(H,3,4);6*1-2H3;2*3-4H,1H3;2H,1H3
InChIKeyVGSPOEXWAMXHCD-UHFFFAOYSA-N
XLogP6.62
TPSA209.51 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500726.62
LogP ≤ 56.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

potassium;sodium;acetaldehyde;acetic acid;butane;bis(but-2-ene);but-2-yne;1,1-difluoro-1-methoxyethane;ethane;hydrogen peroxide;methanol;methyl acetate;methylboronic acid;2-methylbut-3-yn-2-ol;O-methyl ethanethioate;2-methylpropan-2-olate;propane;prop-1-yne;hydroxide
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Frequently Asked Questions

What is the IUPAC name of acetic acid;1,1-difluoro-1-methoxyethane;ethane;methanol;methyl acetate;methylboronic acid;O-methyl ethanethioate?
The IUPAC name of acetic acid;1,1-difluoro-1-methoxyethane;ethane;methanol;methyl acetate;methylboronic acid;O-methyl ethanethioate (CID 158722861) is acetic acid;1,1-difluoro-1-methoxyethane;ethane;methanol;methyl acetate;methylboronic acid;O-methyl ethanethioate.
What is the SMILES notation for acetic acid;1,1-difluoro-1-methoxyethane;ethane;methanol;methyl acetate;methylboronic acid;O-methyl ethanethioate?
The canonical SMILES for acetic acid;1,1-difluoro-1-methoxyethane;ethane;methanol;methyl acetate;methylboronic acid;O-methyl ethanethioate is CB(O)O.CB(O)O.CC.CC.CC.CC.CC.CC.CC(=O)O.CO.COC(C)(F)F.COC(C)=O.COC(C)=O.COC(C)=S.
What is the InChIKey of acetic acid;1,1-difluoro-1-methoxyethane;ethane;methanol;methyl acetate;methylboronic acid;O-methyl ethanethioate?
The InChIKey is VGSPOEXWAMXHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6F2O.2C3H6O2.C3H6OS.C2H4O2.6C2H6.2CH5BO2.CH4O/c1-3(4,5)6-2;2*1-3(4)5-2;1-3(5)4-2;1-2(3)4;6*1-2;2*1-2(3)4;1-2/h1-2H3;3*1-2H3;1H3,(H,3,4);6*1-2H3;2*3-4H,1H3;2H,1H3.
What are the key properties of acetic acid;1,1-difluoro-1-methoxyethane;ethane;methanol;methyl acetate;methylboronic acid;O-methyl ethanethioate?
acetic acid;1,1-difluoro-1-methoxyethane;ethane;methanol;methyl acetate;methylboronic acid;O-methyl ethanethioate has a molecular weight of 726.62 g/mol, XLogP of 6.62, 1 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1,1-difluoro-1-methoxyethane;ethane;methanol;methyl acetate;methylboronic acid;O-methyl ethanethioate is sourced from PubChem (CID 158722861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).