1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-one

C14H16F2OS — CID 123309776

IUPAC1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-one
SMILESC=CCCCC(=O)c1ccc(SC(C)(F)F)cc1
InChIInChI=1S/C14H16F2OS/c1-3-4-5-6-13(17)11-7-9-12(10-8-11)18-14(2,15)16/h3,7-10H,1,4-6H2,2H3
InChIKeyFFTCIKDDBUQNBR-UHFFFAOYSA-N
MW270.34 g/mol
LogP4.93
Rot. Bonds7

About 1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-one

1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-one (PubChem CID 123309776) has the molecular formula C14H16F2OS and a molecular weight of 270.34 g/mol. Its IUPAC name is 1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-one.

Molecular Properties

Compound Name1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-one
PubChem CID123309776
Molecular FormulaC14H16F2OS
Molecular Weight270.34 g/mol
Exact Mass270.09
IUPAC Name1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-one
SMILESC=CCCCC(=O)c1ccc(SC(C)(F)F)cc1
InChIInChI=1S/C14H16F2OS/c1-3-4-5-6-13(17)11-7-9-12(10-8-11)18-14(2,15)16/h3,7-10H,1,4-6H2,2H3
InChIKeyFFTCIKDDBUQNBR-UHFFFAOYSA-N
XLogP4.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tert-butylphenyl)hex-5-en-1-one
CID 114974758
(1S)-1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-ol
CID 134408158
1-(4-fluorophenyl)oct-7-en-1-one
CID 76810289
1-(4-fluorophenyl)oct-7-en-1-one
CID 58518883
1-(4-prop-1-en-2-ylphenyl)pent-4-en-1-one
CID 177043900
1-(4-amino-3-fluorophenyl)hex-5-en-1-one
CID 116547272
1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione
CID 18183648
1-pyrimidin-5-ylhex-5-en-1-one
CID 102923144
1-(3,5-dibromophenyl)hex-5-en-1-one
CID 107976917
1-(4-tert-butylphenyl)-5,5,5-trifluoropentan-1-one
CID 115792152
9-(4-methylsulfanylphenyl)-9-oxononanal
CID 159977926
4-hydroxy-1-(4-methylsulfanylphenyl)butan-1-one
CID 86219757

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-one?
The IUPAC name of 1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-one (CID 123309776) is 1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-one.
What is the SMILES notation for 1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-one?
The canonical SMILES for 1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-one is C=CCCCC(=O)c1ccc(SC(C)(F)F)cc1.
What is the InChIKey of 1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-one?
The InChIKey is FFTCIKDDBUQNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2OS/c1-3-4-5-6-13(17)11-7-9-12(10-8-11)18-14(2,15)16/h3,7-10H,1,4-6H2,2H3.
What are the key properties of 1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-one?
1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-one has a molecular weight of 270.34 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-one is sourced from PubChem (CID 123309776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).