2-ethylsulfinyl-1-[1-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-2-yl]propan-1-one

C16H17F3N2O3S — CID 139333873

IUPAC2-ethylsulfinyl-1-[1-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-2-yl]propan-1-one
SMILESCCS(=O)C(C)C(=O)c1ncc(-c2ccc(OC(F)(F)F)cc2)n1C
InChIInChI=1S/C16H17F3N2O3S/c1-4-25(23)10(2)14(22)15-20-9-13(21(15)3)11-5-7-12(8-6-11)24-16(17,18)19/h5-10H,4H2,1-3H3
InChIKeyWPBJNABWWLVGNC-UHFFFAOYSA-N
MW374.38 g/mol
LogP3.33
Rot. Bonds6

About 2-ethylsulfinyl-1-[1-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-2-yl]propan-1-one

2-ethylsulfinyl-1-[1-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-2-yl]propan-1-one (PubChem CID 139333873) has the molecular formula C16H17F3N2O3S and a molecular weight of 374.38 g/mol. Its IUPAC name is 2-ethylsulfinyl-1-[1-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-2-yl]propan-1-one.

Molecular Properties

Compound Name2-ethylsulfinyl-1-[1-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-2-yl]propan-1-one
PubChem CID139333873
Molecular FormulaC16H17F3N2O3S
Molecular Weight374.38 g/mol
Exact Mass374.09
IUPAC Name2-ethylsulfinyl-1-[1-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-2-yl]propan-1-one
SMILESCCS(=O)C(C)C(=O)c1ncc(-c2ccc(OC(F)(F)F)cc2)n1C
InChIInChI=1S/C16H17F3N2O3S/c1-4-25(23)10(2)14(22)15-20-9-13(21(15)3)11-5-7-12(8-6-11)24-16(17,18)19/h5-10H,4H2,1-3H3
InChIKeyWPBJNABWWLVGNC-UHFFFAOYSA-N
XLogP3.33
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate
CID 129319134
1-propan-2-yl-5-[4-(trifluoromethoxy)phenyl]imidazole
CID 165482366
1-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-1-one
CID 67889873
methyl 3-methyl-2-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxylate
CID 44818306
1-methyl-5-[4-(trifluoromethoxy)phenyl]imidazole
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3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 59159515
1-methyl-2-[1-[4-(trifluoromethoxy)phenyl]ethylsulfinylmethyl]imidazole
CID 75379554
2-ethylsulfanyl-5-[4-(trifluoromethoxy)phenyl]pyrimidine
CID 151802827
2-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-1-one
CID 91327387
4-(3-methyl-2-propan-2-ylimidazol-4-yl)benzoic acid
CID 166258177
N,N-di(propan-2-yl)-4-(trifluoromethoxy)benzamide;ethane
CID 143270772
2-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 66912789

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfinyl-1-[1-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-2-yl]propan-1-one?
The IUPAC name of 2-ethylsulfinyl-1-[1-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-2-yl]propan-1-one (CID 139333873) is 2-ethylsulfinyl-1-[1-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-2-yl]propan-1-one.
What is the SMILES notation for 2-ethylsulfinyl-1-[1-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-2-yl]propan-1-one?
The canonical SMILES for 2-ethylsulfinyl-1-[1-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-2-yl]propan-1-one is CCS(=O)C(C)C(=O)c1ncc(-c2ccc(OC(F)(F)F)cc2)n1C.
What is the InChIKey of 2-ethylsulfinyl-1-[1-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-2-yl]propan-1-one?
The InChIKey is WPBJNABWWLVGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O3S/c1-4-25(23)10(2)14(22)15-20-9-13(21(15)3)11-5-7-12(8-6-11)24-16(17,18)19/h5-10H,4H2,1-3H3.
What are the key properties of 2-ethylsulfinyl-1-[1-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-2-yl]propan-1-one?
2-ethylsulfinyl-1-[1-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-2-yl]propan-1-one has a molecular weight of 374.38 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfinyl-1-[1-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-2-yl]propan-1-one is sourced from PubChem (CID 139333873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).