1-(4-fluorophenyl)sulfanyl-4-methylpent-4-en-2-one

C12H13FOS — CID 79180159

IUPAC1-(4-fluorophenyl)sulfanyl-4-methylpent-4-en-2-one
SMILESC=C(C)CC(=O)CSc1ccc(F)cc1
InChIInChI=1S/C12H13FOS/c1-9(2)7-11(14)8-15-12-5-3-10(13)4-6-12/h3-6H,1,7-8H2,2H3
InChIKeyUWYBHWIGNQFVMD-UHFFFAOYSA-N
MW224.30 g/mol
LogP3.45
Rot. Bonds5

About 1-(4-fluorophenyl)sulfanyl-4-methylpent-4-en-2-one

1-(4-fluorophenyl)sulfanyl-4-methylpent-4-en-2-one (PubChem CID 79180159) has the molecular formula C12H13FOS and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfanyl-4-methylpent-4-en-2-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfanyl-4-methylpent-4-en-2-one
PubChem CID79180159
Molecular FormulaC12H13FOS
Molecular Weight224.30 g/mol
Exact Mass224.07
IUPAC Name1-(4-fluorophenyl)sulfanyl-4-methylpent-4-en-2-one
SMILESC=C(C)CC(=O)CSc1ccc(F)cc1
InChIInChI=1S/C12H13FOS/c1-9(2)7-11(14)8-15-12-5-3-10(13)4-6-12/h3-6H,1,7-8H2,2H3
InChIKeyUWYBHWIGNQFVMD-UHFFFAOYSA-N
XLogP3.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)sulfanyl-3-methylbut-3-en-2-one
CID 79189606
1-(4-fluorophenyl)sulfanylpentan-2-one
CID 62043404
1-(4-fluorophenyl)sulfanyl-4-methylheptan-2-one
CID 66070133
2-(4-fluorophenyl)sulfanylacetate
CID 4115535
N'-[2-(4-fluorophenyl)sulfanylacetyl]-2-(4-methylphenyl)sulfanylacetohydrazide
CID 7970067
potassium 2-(4-fluorophenyl)sulfanylacetate
CID 23670823
trifluoro-[3-(4-fluorophenyl)sulfanylprop-1-en-2-yl]boranuide
CID 106746928
N-(4-acetylphenyl)-2-(4-fluorophenyl)sulfanylacetamide
CID 2194131
1-(4-fluorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-one
CID 103035349
1-(3-fluorophenyl)sulfanyl-4-methylidenehexan-2-one
CID 66072466
N-(4-fluorophenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 2824699
ethyl N-[2-(4-fluorophenyl)sulfanylacetyl]carbamate
CID 2635095

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfanyl-4-methylpent-4-en-2-one?
The IUPAC name of 1-(4-fluorophenyl)sulfanyl-4-methylpent-4-en-2-one (CID 79180159) is 1-(4-fluorophenyl)sulfanyl-4-methylpent-4-en-2-one.
What is the SMILES notation for 1-(4-fluorophenyl)sulfanyl-4-methylpent-4-en-2-one?
The canonical SMILES for 1-(4-fluorophenyl)sulfanyl-4-methylpent-4-en-2-one is C=C(C)CC(=O)CSc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)sulfanyl-4-methylpent-4-en-2-one?
The InChIKey is UWYBHWIGNQFVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FOS/c1-9(2)7-11(14)8-15-12-5-3-10(13)4-6-12/h3-6H,1,7-8H2,2H3.
What are the key properties of 1-(4-fluorophenyl)sulfanyl-4-methylpent-4-en-2-one?
1-(4-fluorophenyl)sulfanyl-4-methylpent-4-en-2-one has a molecular weight of 224.30 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfanyl-4-methylpent-4-en-2-one is sourced from PubChem (CID 79180159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).