[(Z)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-3-oxoprop-1-enyl] selenocyanate

C17H12FNO3SSe — CID 135000189

IUPAC[(Z)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-3-oxoprop-1-enyl] selenocyanate
SMILESCS(=O)(=O)c1ccc(/C([Se]C#N)=C(/C=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H12FNO3SSe/c1-23(21,22)15-8-4-13(5-9-15)17(24-11-19)16(10-20)12-2-6-14(18)7-3-12/h2-10H,1H3/b17-16+
InChIKeyRGRSQSCDEGFYQO-WUKNDPDISA-N
MW408.31 g/mol
LogP2.48
Rot. Bonds5

About [(Z)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-3-oxoprop-1-enyl] selenocyanate

[(Z)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-3-oxoprop-1-enyl] selenocyanate (PubChem CID 135000189) has the molecular formula C17H12FNO3SSe and a molecular weight of 408.31 g/mol. Its IUPAC name is [(Z)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-3-oxoprop-1-enyl] selenocyanate.

Molecular Properties

Compound Name[(Z)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-3-oxoprop-1-enyl] selenocyanate
PubChem CID135000189
Molecular FormulaC17H12FNO3SSe
Molecular Weight408.31 g/mol
Exact Mass408.97
IUPAC Name[(Z)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-3-oxoprop-1-enyl] selenocyanate
SMILESCS(=O)(=O)c1ccc(/C([Se]C#N)=C(/C=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H12FNO3SSe/c1-23(21,22)15-8-4-13(5-9-15)17(24-11-19)16(10-20)12-2-6-14(18)7-3-12/h2-10H,1H3/b17-16+
InChIKeyRGRSQSCDEGFYQO-WUKNDPDISA-N
XLogP2.48
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Fluorophenyl)-3-[(4-methylphenyl)sulfonyl]-1-propanone
CID 5225625
L-776967
CID 9798392
2-(4-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-cyclopent-2-enone
CID 9918457
2-(3,4-Difluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-cyclopent-2-enone
CID 10521660
2-(3-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-cyclopent-2-enone
CID 10830272
(4-Fluorophenyl)(4-methanesulfonylphenyl)methanone
CID 10107581
2-[(E)-2-(4-Fluoro-phenyl)-vinyl]-3-(4-methanesulfonyl-phenyl)-cyclopent-2-enone
CID 10832104
2-(4-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-4,4-dimethyl-cyclobut-2-enone
CID 18969710
5-(4-(Methylsulfonyl)phenyl)-4-phenyl-3H-1,2-dithiol-3-one
CID 44564002
4-(4-(Methylsulfonyl)phenyl)-5-phenyl-3H-1,2-dithiol-3-one
CID 44564048
3-Fluoro-4-methanesulfonylbenzaldehyde
CID 21251732
2-Fluoro-4-(methylsulphonyl)benzaldehyde
CID 53393163

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-3-oxoprop-1-enyl] selenocyanate?
The IUPAC name of [(Z)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-3-oxoprop-1-enyl] selenocyanate (CID 135000189) is [(Z)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-3-oxoprop-1-enyl] selenocyanate.
What is the SMILES notation for [(Z)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-3-oxoprop-1-enyl] selenocyanate?
The canonical SMILES for [(Z)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-3-oxoprop-1-enyl] selenocyanate is CS(=O)(=O)c1ccc(/C([Se]C#N)=C(/C=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [(Z)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-3-oxoprop-1-enyl] selenocyanate?
The InChIKey is RGRSQSCDEGFYQO-WUKNDPDISA-N. The full InChI is InChI=1S/C17H12FNO3SSe/c1-23(21,22)15-8-4-13(5-9-15)17(24-11-19)16(10-20)12-2-6-14(18)7-3-12/h2-10H,1H3/b17-16+.
What are the key properties of [(Z)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-3-oxoprop-1-enyl] selenocyanate?
[(Z)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-3-oxoprop-1-enyl] selenocyanate has a molecular weight of 408.31 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-3-oxoprop-1-enyl] selenocyanate is sourced from PubChem (CID 135000189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).