(E)-3-(3-fluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one

C17H15FO2S — CID 49311902

IUPAC(E)-3-(3-fluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2cccc(F)c2)ccc1SC
InChIInChI=1S/C17H15FO2S/c1-20-16-11-13(7-9-17(16)21-2)15(19)8-6-12-4-3-5-14(18)10-12/h3-11H,1-2H3/b8-6+
InChIKeyIXDRNSUIHKAPLF-SOFGYWHQSA-N
MW302.37 g/mol
LogP4.45
Rot. Bonds5

About (E)-3-(3-fluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one

(E)-3-(3-fluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 49311902) has the molecular formula C17H15FO2S and a molecular weight of 302.37 g/mol. Its IUPAC name is (E)-3-(3-fluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-fluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID49311902
Molecular FormulaC17H15FO2S
Molecular Weight302.37 g/mol
Exact Mass302.08
IUPAC Name(E)-3-(3-fluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2cccc(F)c2)ccc1SC
InChIInChI=1S/C17H15FO2S/c1-20-16-11-13(7-9-17(16)21-2)15(19)8-6-12-4-3-5-14(18)10-12/h3-11H,1-2H3/b8-6+
InChIKeyIXDRNSUIHKAPLF-SOFGYWHQSA-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'}

Analyze (E)-3-(3-fluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-(3-methoxy-4-methylsulfanylphenyl)-3-(3-methylphenyl)prop-2-en-1-one
CID 52803441
1-(3-methoxy-4-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75923438
3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 75923429
(E)-3-(3,5-dimethoxyphenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 49311921
3-(3-fluorophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 75891129
2-[4-[3-(3-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 4988069
3-(2,3-difluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 72689037
1-(3-methoxy-4-methylsulfanylphenyl)-3-thiophen-3-ylprop-2-en-1-one
CID 78905959
1-(3-methoxy-4-methylsulfanylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 75923420
(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 139593936
1-(3-methoxy-4-methylsulfanylphenyl)-3-[4-(methylamino)-3-nitrophenyl]prop-2-en-1-one
CID 78905963
1-(4-ethylphenyl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 131632623

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-fluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one (CID 49311902) is (E)-3-(3-fluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-fluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-fluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one is COc1cc(C(=O)/C=C/c2cccc(F)c2)ccc1SC.
What is the InChIKey of (E)-3-(3-fluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is IXDRNSUIHKAPLF-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H15FO2S/c1-20-16-11-13(7-9-17(16)21-2)15(19)8-6-12-4-3-5-14(18)10-12/h3-11H,1-2H3/b8-6+.
What are the key properties of (E)-3-(3-fluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one?
(E)-3-(3-fluorophenyl)-1-(3-methoxy-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)-3-(3-fluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 49311902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).