2-butylsulfanyl-1-(4-fluorophenyl)prop-2-en-1-one

C13H15FOS — CID 166441544

IUPAC2-butylsulfanyl-1-(4-fluorophenyl)prop-2-en-1-one
SMILESC=C(SCCCC)C(=O)c1ccc(F)cc1
InChIInChI=1S/C13H15FOS/c1-3-4-9-16-10(2)13(15)11-5-7-12(14)8-6-11/h5-8H,2-4,9H2,1H3
InChIKeyOXDAUJYMZKFFOX-UHFFFAOYSA-N
MW238.33 g/mol
LogP4.06
Rot. Bonds6

About 2-butylsulfanyl-1-(4-fluorophenyl)prop-2-en-1-one

2-butylsulfanyl-1-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 166441544) has the molecular formula C13H15FOS and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-butylsulfanyl-1-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name2-butylsulfanyl-1-(4-fluorophenyl)prop-2-en-1-one
PubChem CID166441544
Molecular FormulaC13H15FOS
Molecular Weight238.33 g/mol
Exact Mass238.08
IUPAC Name2-butylsulfanyl-1-(4-fluorophenyl)prop-2-en-1-one
SMILESC=C(SCCCC)C(=O)c1ccc(F)cc1
InChIInChI=1S/C13H15FOS/c1-3-4-9-16-10(2)13(15)11-5-7-12(14)8-6-11/h5-8H,2-4,9H2,1H3
InChIKeyOXDAUJYMZKFFOX-UHFFFAOYSA-N
XLogP4.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-1-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of 2-butylsulfanyl-1-(4-fluorophenyl)prop-2-en-1-one (CID 166441544) is 2-butylsulfanyl-1-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 2-butylsulfanyl-1-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for 2-butylsulfanyl-1-(4-fluorophenyl)prop-2-en-1-one is C=C(SCCCC)C(=O)c1ccc(F)cc1.
What is the InChIKey of 2-butylsulfanyl-1-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is OXDAUJYMZKFFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FOS/c1-3-4-9-16-10(2)13(15)11-5-7-12(14)8-6-11/h5-8H,2-4,9H2,1H3.
What are the key properties of 2-butylsulfanyl-1-(4-fluorophenyl)prop-2-en-1-one?
2-butylsulfanyl-1-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 238.33 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-1-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 166441544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).