3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one

C17H14F2O2S — CID 75923429

IUPAC3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)C=Cc2ccc(F)c(F)c2)ccc1SC
InChIInChI=1S/C17H14F2O2S/c1-21-16-10-12(5-8-17(16)22-2)15(20)7-4-11-3-6-13(18)14(19)9-11/h3-10H,1-2H3
InChIKeyPKVUSKXZPIYLMY-UHFFFAOYSA-N
MW320.36 g/mol
LogP4.59
Rot. Bonds5

About 3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one

3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 75923429) has the molecular formula C17H14F2O2S and a molecular weight of 320.36 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID75923429
Molecular FormulaC17H14F2O2S
Molecular Weight320.36 g/mol
Exact Mass320.07
IUPAC Name3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)C=Cc2ccc(F)c(F)c2)ccc1SC
InChIInChI=1S/C17H14F2O2S/c1-21-16-10-12(5-8-17(16)22-2)15(20)7-4-11-3-6-13(18)14(19)9-11/h3-10H,1-2H3
InChIKeyPKVUSKXZPIYLMY-UHFFFAOYSA-N
XLogP4.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 54.59
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-(3-fluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 49311902
(E)-1-(3-methoxy-4-methylsulfanylphenyl)-3-(3-methylphenyl)prop-2-en-1-one
CID 52803441
(E)-3-(3,5-dimethoxyphenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 49311921
3-(3,4-difluorophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 75891151
1-(3-methoxy-4-methylsulfanylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 75923420
(E)-3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one
CID 48923127
1-(3-methoxy-4-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75923438
1-(3-methoxy-4-methylsulfanylphenyl)-3-thiophen-3-ylprop-2-en-1-one
CID 78905959
3-(2,3-difluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 72689037
1-(3,4-difluorophenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-en-1-one
CID 75849622
1-(3-methoxy-4-methylsulfanylphenyl)-3-[4-(methylamino)-3-nitrophenyl]prop-2-en-1-one
CID 78905963
(E)-1-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 60603947

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of 3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one (CID 75923429) is 3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one is COc1cc(C(=O)C=Cc2ccc(F)c(F)c2)ccc1SC.
What is the InChIKey of 3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is PKVUSKXZPIYLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2O2S/c1-21-16-10-12(5-8-17(16)22-2)15(20)7-4-11-3-6-13(18)14(19)9-11/h3-10H,1-2H3.
What are the key properties of 3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one?
3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 320.36 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 75923429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).