1-ethyl-3-methyl-2H-imidazole;methylsulfinylmethane;2,2,2-trifluoroacetic acid

C10H19F3N2O3S — CID 175603725

IUPAC1-ethyl-3-methyl-2H-imidazole;methylsulfinylmethane;2,2,2-trifluoroacetic acid
SMILESCCN1C=CN(C)C1.CS(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C6H12N2.C2HF3O2.C2H6OS/c1-3-8-5-4-7(2)6-8;3-2(4,5)1(6)7;1-4(2)3/h4-5H,3,6H2,1-2H3;(H,6,7);1-2H3
InChIKeyDTTQBQJUKTVDQT-UHFFFAOYSA-N
MW304.33 g/mol
LogP1.31
Rot. Bonds1

About 1-ethyl-3-methyl-2H-imidazole;methylsulfinylmethane;2,2,2-trifluoroacetic acid

1-ethyl-3-methyl-2H-imidazole;methylsulfinylmethane;2,2,2-trifluoroacetic acid (PubChem CID 175603725) has the molecular formula C10H19F3N2O3S and a molecular weight of 304.33 g/mol. Its IUPAC name is 1-ethyl-3-methyl-2H-imidazole;methylsulfinylmethane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-ethyl-3-methyl-2H-imidazole;methylsulfinylmethane;2,2,2-trifluoroacetic acid
PubChem CID175603725
Molecular FormulaC10H19F3N2O3S
Molecular Weight304.33 g/mol
Exact Mass304.11
IUPAC Name1-ethyl-3-methyl-2H-imidazole;methylsulfinylmethane;2,2,2-trifluoroacetic acid
SMILESCCN1C=CN(C)C1.CS(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C6H12N2.C2HF3O2.C2H6OS/c1-3-8-5-4-7(2)6-8;3-2(4,5)1(6)7;1-4(2)3/h4-5H,3,6H2,1-2H3;(H,6,7);1-2H3
InChIKeyDTTQBQJUKTVDQT-UHFFFAOYSA-N
XLogP1.31
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 172844057
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CID 171930048
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CID 175554894
cobalt;1-ethyl-3-methyl-2H-imidazole;methanone
CID 174605686
alumane;1-ethyl-3-methyl-2H-imidazole;hydrochloride
CID 174780208
potassium;1-ethyl-3-methyl-2H-imidazole;hexafluorophosphate
CID 174903378
azanium;1-ethyl-3-methyl-2H-imidazole;tetrafluoroborate
CID 174106655
difluoroazanide;1-ethyl-3-methyl-2H-imidazole;bis(sulfur dioxide)
CID 160727359
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CID 158130199

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-2H-imidazole;methylsulfinylmethane;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-ethyl-3-methyl-2H-imidazole;methylsulfinylmethane;2,2,2-trifluoroacetic acid (CID 175603725) is 1-ethyl-3-methyl-2H-imidazole;methylsulfinylmethane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-ethyl-3-methyl-2H-imidazole;methylsulfinylmethane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-ethyl-3-methyl-2H-imidazole;methylsulfinylmethane;2,2,2-trifluoroacetic acid is CCN1C=CN(C)C1.CS(C)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 1-ethyl-3-methyl-2H-imidazole;methylsulfinylmethane;2,2,2-trifluoroacetic acid?
The InChIKey is DTTQBQJUKTVDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2.C2HF3O2.C2H6OS/c1-3-8-5-4-7(2)6-8;3-2(4,5)1(6)7;1-4(2)3/h4-5H,3,6H2,1-2H3;(H,6,7);1-2H3.
What are the key properties of 1-ethyl-3-methyl-2H-imidazole;methylsulfinylmethane;2,2,2-trifluoroacetic acid?
1-ethyl-3-methyl-2H-imidazole;methylsulfinylmethane;2,2,2-trifluoroacetic acid has a molecular weight of 304.33 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-2H-imidazole;methylsulfinylmethane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175603725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).