(E)-1-(4-fluorophenyl)-3-(1-methylimidazol-2-yl)sulfanylprop-2-en-1-one

C13H11FN2OS — CID 99897848

IUPAC(E)-1-(4-fluorophenyl)-3-(1-methylimidazol-2-yl)sulfanylprop-2-en-1-one
SMILESCn1ccnc1S/C=C/C(=O)c1ccc(F)cc1
InChIInChI=1S/C13H11FN2OS/c1-16-8-7-15-13(16)18-9-6-12(17)10-2-4-11(14)5-3-10/h2-9H,1H3/b9-6+
InChIKeyVMABYSFPGAKANY-RMKNXTFCSA-N
MW262.31 g/mol
LogP3.05
Rot. Bonds4

About (E)-1-(4-fluorophenyl)-3-(1-methylimidazol-2-yl)sulfanylprop-2-en-1-one

(E)-1-(4-fluorophenyl)-3-(1-methylimidazol-2-yl)sulfanylprop-2-en-1-one (PubChem CID 99897848) has the molecular formula C13H11FN2OS and a molecular weight of 262.31 g/mol. Its IUPAC name is (E)-1-(4-fluorophenyl)-3-(1-methylimidazol-2-yl)sulfanylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-fluorophenyl)-3-(1-methylimidazol-2-yl)sulfanylprop-2-en-1-one
PubChem CID99897848
Molecular FormulaC13H11FN2OS
Molecular Weight262.31 g/mol
Exact Mass262.06
IUPAC Name(E)-1-(4-fluorophenyl)-3-(1-methylimidazol-2-yl)sulfanylprop-2-en-1-one
SMILESCn1ccnc1S/C=C/C(=O)c1ccc(F)cc1
InChIInChI=1S/C13H11FN2OS/c1-16-8-7-15-13(16)18-9-6-12(17)10-2-4-11(14)5-3-10/h2-9H,1H3/b9-6+
InChIKeyVMABYSFPGAKANY-RMKNXTFCSA-N
XLogP3.05
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(1H-Imidazol-1-yl)-1-phenylethanone
CID 32235
4-[2-(1-Methylimidazol-2-yl)sulfanylacetyl]benzonitrile
CID 4056556
2-[(1-Methyl-2-imidazolyl)thio]-1-(2-naphthalenyl)ethanone
CID 4130492
1-(4-Bromophenyl)-2-((1-methyl-1h-imidazol-2-yl)thio)propan-1-one
CID 16303310
1-methyl-2-[(2-oxo-2-phenylethyl)thio]-1H-imidazol-3-ium bromide
CID 2886375
1-(4-bromophenyl)-2-[(1-methyl-1H-imidazol-2-yl)thio]ethanone
CID 3236360
1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethan-1-one
CID 5151279
1-(3-Bromophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 4130922
8-Imidazol-1-yl-1-phenyl-octan-1-one
CID 12870387
1-[4-[2-(1-Ethynylimidazol-2-yl)ethynyl]phenyl]ethanone
CID 53380917
1-(4-fluorophenyl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethanone
CID 684921
2-(1-Methylimidazol-2-yl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanone
CID 4138789

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-fluorophenyl)-3-(1-methylimidazol-2-yl)sulfanylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-fluorophenyl)-3-(1-methylimidazol-2-yl)sulfanylprop-2-en-1-one (CID 99897848) is (E)-1-(4-fluorophenyl)-3-(1-methylimidazol-2-yl)sulfanylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-fluorophenyl)-3-(1-methylimidazol-2-yl)sulfanylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-fluorophenyl)-3-(1-methylimidazol-2-yl)sulfanylprop-2-en-1-one is Cn1ccnc1S/C=C/C(=O)c1ccc(F)cc1.
What is the InChIKey of (E)-1-(4-fluorophenyl)-3-(1-methylimidazol-2-yl)sulfanylprop-2-en-1-one?
The InChIKey is VMABYSFPGAKANY-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H11FN2OS/c1-16-8-7-15-13(16)18-9-6-12(17)10-2-4-11(14)5-3-10/h2-9H,1H3/b9-6+.
What are the key properties of (E)-1-(4-fluorophenyl)-3-(1-methylimidazol-2-yl)sulfanylprop-2-en-1-one?
(E)-1-(4-fluorophenyl)-3-(1-methylimidazol-2-yl)sulfanylprop-2-en-1-one has a molecular weight of 262.31 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-fluorophenyl)-3-(1-methylimidazol-2-yl)sulfanylprop-2-en-1-one is sourced from PubChem (CID 99897848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).