2-(1-methylimidazol-2-yl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanone

C13H11F3N2OS — CID 4138789

IUPAC2-(1-methylimidazol-2-yl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESCn1ccnc1SCC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H11F3N2OS/c1-18-6-5-17-12(18)20-8-11(19)9-3-2-4-10(7-9)13(14,15)16/h2-7H,8H2,1H3
InChIKeyREBFPHWFSWYFQA-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.41
Rot. Bonds4

About 2-(1-methylimidazol-2-yl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanone

2-(1-methylimidazol-2-yl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 4138789) has the molecular formula C13H11F3N2OS and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID4138789
Molecular FormulaC13H11F3N2OS
Molecular Weight300.31 g/mol
Exact Mass300.05
IUPAC Name2-(1-methylimidazol-2-yl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESCn1ccnc1SCC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H11F3N2OS/c1-18-6-5-17-12(18)20-8-11(19)9-3-2-4-10(7-9)13(14,15)16/h2-7H,8H2,1H3
InChIKeyREBFPHWFSWYFQA-UHFFFAOYSA-N
XLogP3.41
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1-methylimidazol-2-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 5303840
2-(1-methylimidazol-2-yl)sulfanyl-1-(4-methylsulfanylphenyl)ethanone
CID 43412452
2-(2-hydroxyphenyl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanone
CID 141495057
[4-(1-methylimidazol-2-yl)phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 150901036
N-[4-[2-(1-methylimidazol-2-yl)sulfanylacetyl]phenyl]benzamide
CID 40511037
1-(1-methylimidazol-4-yl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione
CID 107972641
2-(1-methylimidazol-2-yl)sulfanyl-1-(1-phenylpyrazol-4-yl)ethanone
CID 75464250
1-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazole
CID 47124411
3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]propan-1-one
CID 11000484
2-iodo-1-[3-(trifluoromethyl)phenyl]ethanone
CID 22137990
2-prop-2-ynylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanone
CID 19972096
2-(1-methylimidazol-2-yl)sulfanyl-1-(1-methylindol-3-yl)ethanone
CID 110656771

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanone (CID 4138789) is 2-(1-methylimidazol-2-yl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-(1-methylimidazol-2-yl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanone is Cn1ccnc1SCC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(1-methylimidazol-2-yl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is REBFPHWFSWYFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2OS/c1-18-6-5-17-12(18)20-8-11(19)9-3-2-4-10(7-9)13(14,15)16/h2-7H,8H2,1H3.
What are the key properties of 2-(1-methylimidazol-2-yl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanone?
2-(1-methylimidazol-2-yl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 300.31 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 4138789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).