(E)-1-(5-fluoro-2-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one

C17H15FO2S — CID 25486909

IUPAC(E)-1-(5-fluoro-2-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCOc1ccc(F)cc1C(=O)/C=C/c1ccc(SC)cc1
InChIInChI=1S/C17H15FO2S/c1-20-17-10-6-13(18)11-15(17)16(19)9-5-12-3-7-14(21-2)8-4-12/h3-11H,1-2H3/b9-5+
InChIKeyIBLJXTIRNLXMHZ-WEVVVXLNSA-N
MW302.37 g/mol
LogP4.45
Rot. Bonds5

About (E)-1-(5-fluoro-2-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one

(E)-1-(5-fluoro-2-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 25486909) has the molecular formula C17H15FO2S and a molecular weight of 302.37 g/mol. Its IUPAC name is (E)-1-(5-fluoro-2-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-fluoro-2-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID25486909
Molecular FormulaC17H15FO2S
Molecular Weight302.37 g/mol
Exact Mass302.08
IUPAC Name(E)-1-(5-fluoro-2-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCOc1ccc(F)cc1C(=O)/C=C/c1ccc(SC)cc1
InChIInChI=1S/C17H15FO2S/c1-20-17-10-6-13(18)11-15(17)16(19)9-5-12-3-7-14(21-2)8-4-12/h3-11H,1-2H3/b9-5+
InChIKeyIBLJXTIRNLXMHZ-WEVVVXLNSA-N
XLogP4.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methylsulfanylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5379263
(E)-1-(2,4-difluorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8826833
1-(5-fluoro-2-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
CID 155106307
(E)-1-(2,5-difluorophenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 8832369
(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 6440299
[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-methoxybenzoate
CID 5108538
(E)-1-(2,4-dimethoxy-5-methylsulfanylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 66871728
(E)-1-(2,5-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 7515327
(E)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5378556
[2-[3-(4-fluorophenyl)prop-2-enoyl]-4-methylphenyl] 4-methoxybenzoate
CID 3721113
1-(4,5-difluoro-2-methoxyphenyl)-3-phenylprop-2-en-1-one
CID 162367051
(E)-1-(2,4-dihydroxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 10827074

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-fluoro-2-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-fluoro-2-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 25486909) is (E)-1-(5-fluoro-2-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-fluoro-2-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-fluoro-2-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one is COc1ccc(F)cc1C(=O)/C=C/c1ccc(SC)cc1.
What is the InChIKey of (E)-1-(5-fluoro-2-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is IBLJXTIRNLXMHZ-WEVVVXLNSA-N. The full InChI is InChI=1S/C17H15FO2S/c1-20-17-10-6-13(18)11-15(17)16(19)9-5-12-3-7-14(21-2)8-4-12/h3-11H,1-2H3/b9-5+.
What are the key properties of (E)-1-(5-fluoro-2-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
(E)-1-(5-fluoro-2-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 302.37 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-fluoro-2-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 25486909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).