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

C16H13FOS — CID 623361

IUPAC3-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(C(=O)C=Cc2ccc(F)cc2)cc1
InChIInChI=1S/C16H13FOS/c1-19-15-9-5-13(6-10-15)16(18)11-4-12-2-7-14(17)8-3-12/h2-11H,1H3
InChIKeyNATDHRZXXACUCG-UHFFFAOYSA-N
MW272.34 g/mol
LogP4.44
Rot. Bonds4

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

3-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 623361) has the molecular formula C16H13FOS and a molecular weight of 272.34 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID623361
Molecular FormulaC16H13FOS
Molecular Weight272.34 g/mol
Exact Mass272.07
IUPAC Name3-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(C(=O)C=Cc2ccc(F)cc2)cc1
InChIInChI=1S/C16H13FOS/c1-19-15-9-5-13(6-10-15)16(18)11-4-12-2-7-14(17)8-3-12/h2-11H,1H3
InChIKeyNATDHRZXXACUCG-UHFFFAOYSA-N
XLogP4.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of 3-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 623361) is 3-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one is CSc1ccc(C(=O)C=Cc2ccc(F)cc2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is NATDHRZXXACUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FOS/c1-19-15-9-5-13(6-10-15)16(18)11-4-12-2-7-14(17)8-3-12/h2-11H,1H3.
What are the key properties of 3-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
3-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 272.34 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 623361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).