(2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)-[3-(trifluoromethyl)phenyl]methanone

C13H13F3N2OS — CID 5198275

IUPAC(2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)-[3-(trifluoromethyl)phenyl]methanone
SMILESCCSC1=NCCN1C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3N2OS/c1-2-20-12-17-6-7-18(12)11(19)9-4-3-5-10(8-9)13(14,15)16/h3-5,8H,2,6-7H2,1H3
InChIKeyBQPTXDZIMRSIJI-UHFFFAOYSA-N
MW302.32 g/mol
LogP3.27
Rot. Bonds2

About (2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)-[3-(trifluoromethyl)phenyl]methanone

(2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 5198275) has the molecular formula C13H13F3N2OS and a molecular weight of 302.32 g/mol. Its IUPAC name is (2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)-[3-(trifluoromethyl)phenyl]methanone
PubChem CID5198275
Molecular FormulaC13H13F3N2OS
Molecular Weight302.32 g/mol
Exact Mass302.07
IUPAC Name(2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)-[3-(trifluoromethyl)phenyl]methanone
SMILESCCSC1=NCCN1C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3N2OS/c1-2-20-12-17-6-7-18(12)11(19)9-4-3-5-10(8-9)13(14,15)16/h3-5,8H,2,6-7H2,1H3
InChIKeyBQPTXDZIMRSIJI-UHFFFAOYSA-N
XLogP3.27
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)-[3-(trifluoromethyl)phenyl]methanone (CID 5198275) is (2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)-[3-(trifluoromethyl)phenyl]methanone is CCSC1=NCCN1C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is BQPTXDZIMRSIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2OS/c1-2-20-12-17-6-7-18(12)11(19)9-4-3-5-10(8-9)13(14,15)16/h3-5,8H,2,6-7H2,1H3.
What are the key properties of (2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)-[3-(trifluoromethyl)phenyl]methanone?
(2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 302.32 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 5198275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).