4-(3-fluoro-4-methylsulfanylphenyl)-5-(oxan-4-yl)pent-1-en-3-one

C17H21FO2S — CID 59331481

IUPAC4-(3-fluoro-4-methylsulfanylphenyl)-5-(oxan-4-yl)pent-1-en-3-one
SMILESC=CC(=O)C(CC1CCOCC1)c1ccc(SC)c(F)c1
InChIInChI=1S/C17H21FO2S/c1-3-16(19)14(10-12-6-8-20-9-7-12)13-4-5-17(21-2)15(18)11-13/h3-5,11-12,14H,1,6-10H2,2H3
InChIKeyNWNNUBQTFVMHQM-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.20
Rot. Bonds6

About 4-(3-fluoro-4-methylsulfanylphenyl)-5-(oxan-4-yl)pent-1-en-3-one

4-(3-fluoro-4-methylsulfanylphenyl)-5-(oxan-4-yl)pent-1-en-3-one (PubChem CID 59331481) has the molecular formula C17H21FO2S and a molecular weight of 308.42 g/mol. Its IUPAC name is 4-(3-fluoro-4-methylsulfanylphenyl)-5-(oxan-4-yl)pent-1-en-3-one.

Molecular Properties

Compound Name4-(3-fluoro-4-methylsulfanylphenyl)-5-(oxan-4-yl)pent-1-en-3-one
PubChem CID59331481
Molecular FormulaC17H21FO2S
Molecular Weight308.42 g/mol
Exact Mass308.12
IUPAC Name4-(3-fluoro-4-methylsulfanylphenyl)-5-(oxan-4-yl)pent-1-en-3-one
SMILESC=CC(=O)C(CC1CCOCC1)c1ccc(SC)c(F)c1
InChIInChI=1S/C17H21FO2S/c1-3-16(19)14(10-12-6-8-20-9-7-12)13-4-5-17(21-2)15(18)11-13/h3-5,11-12,14H,1,6-10H2,2H3
InChIKeyNWNNUBQTFVMHQM-UHFFFAOYSA-N
XLogP4.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-fluoro-4-methylsulfanylphenyl)-5-(oxan-4-yl)pent-1-en-3-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-methylsulfanylphenyl)-5-(oxan-4-yl)pent-1-en-3-one?
The IUPAC name of 4-(3-fluoro-4-methylsulfanylphenyl)-5-(oxan-4-yl)pent-1-en-3-one (CID 59331481) is 4-(3-fluoro-4-methylsulfanylphenyl)-5-(oxan-4-yl)pent-1-en-3-one.
What is the SMILES notation for 4-(3-fluoro-4-methylsulfanylphenyl)-5-(oxan-4-yl)pent-1-en-3-one?
The canonical SMILES for 4-(3-fluoro-4-methylsulfanylphenyl)-5-(oxan-4-yl)pent-1-en-3-one is C=CC(=O)C(CC1CCOCC1)c1ccc(SC)c(F)c1.
What is the InChIKey of 4-(3-fluoro-4-methylsulfanylphenyl)-5-(oxan-4-yl)pent-1-en-3-one?
The InChIKey is NWNNUBQTFVMHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO2S/c1-3-16(19)14(10-12-6-8-20-9-7-12)13-4-5-17(21-2)15(18)11-13/h3-5,11-12,14H,1,6-10H2,2H3.
What are the key properties of 4-(3-fluoro-4-methylsulfanylphenyl)-5-(oxan-4-yl)pent-1-en-3-one?
4-(3-fluoro-4-methylsulfanylphenyl)-5-(oxan-4-yl)pent-1-en-3-one has a molecular weight of 308.42 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-methylsulfanylphenyl)-5-(oxan-4-yl)pent-1-en-3-one is sourced from PubChem (CID 59331481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).