S-[3-[2-(difluoromethoxy)-6-fluorophenyl]prop-2-enyl] ethanethioate

C12H11F3O2S — CID 169457768

IUPACS-[3-[2-(difluoromethoxy)-6-fluorophenyl]prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1c(F)cccc1OC(F)F
InChIInChI=1S/C12H11F3O2S/c1-8(16)18-7-3-4-9-10(13)5-2-6-11(9)17-12(14)15/h2-6,12H,7H2,1H3
InChIKeyAPERMKZTWSZQRZ-UHFFFAOYSA-N
MW276.28 g/mol
LogP3.72
Rot. Bonds5

About S-[3-[2-(difluoromethoxy)-6-fluorophenyl]prop-2-enyl] ethanethioate

S-[3-[2-(difluoromethoxy)-6-fluorophenyl]prop-2-enyl] ethanethioate (PubChem CID 169457768) has the molecular formula C12H11F3O2S and a molecular weight of 276.28 g/mol. Its IUPAC name is S-[3-[2-(difluoromethoxy)-6-fluorophenyl]prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[2-(difluoromethoxy)-6-fluorophenyl]prop-2-enyl] ethanethioate
PubChem CID169457768
Molecular FormulaC12H11F3O2S
Molecular Weight276.28 g/mol
Exact Mass276.04
IUPAC NameS-[3-[2-(difluoromethoxy)-6-fluorophenyl]prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1c(F)cccc1OC(F)F
InChIInChI=1S/C12H11F3O2S/c1-8(16)18-7-3-4-9-10(13)5-2-6-11(9)17-12(14)15/h2-6,12H,7H2,1H3
InChIKeyAPERMKZTWSZQRZ-UHFFFAOYSA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(2,3-difluorophenyl)prop-2-enyl] ethanethioate
CID 169456758
S-[3-(2-chloro-6-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169458402
S-[3-(4-fluoro-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457081
S-[3-[4-(difluoromethyl)-3-fluorophenyl]prop-2-enyl] ethanethioate
CID 169457430
S-[3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] ethanethioate
CID 169457765
S-[3-(2-cyano-3-fluorophenyl)prop-2-enyl] ethanethioate
CID 169457216
S-[3-(2-methoxy-6-nitrophenyl)prop-2-enyl] ethanethioate
CID 169457896
S-(3-anthracen-9-ylprop-2-enyl) ethanethioate
CID 169458206
S-[3-(2,3,4-trifluorophenyl)prop-2-enyl] ethanethioate
CID 169457005
S-[3-(2-cyano-6-methylphenyl)prop-2-enyl] ethanethioate
CID 169457226
S-[3-(3-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate
CID 169457100
S-[3-(2-fluoropyrimidin-5-yl)prop-2-enyl] ethanethioate
CID 169456623

Frequently Asked Questions

What is the IUPAC name of S-[3-[2-(difluoromethoxy)-6-fluorophenyl]prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-[2-(difluoromethoxy)-6-fluorophenyl]prop-2-enyl] ethanethioate (CID 169457768) is S-[3-[2-(difluoromethoxy)-6-fluorophenyl]prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-[2-(difluoromethoxy)-6-fluorophenyl]prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-[2-(difluoromethoxy)-6-fluorophenyl]prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1c(F)cccc1OC(F)F.
What is the InChIKey of S-[3-[2-(difluoromethoxy)-6-fluorophenyl]prop-2-enyl] ethanethioate?
The InChIKey is APERMKZTWSZQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O2S/c1-8(16)18-7-3-4-9-10(13)5-2-6-11(9)17-12(14)15/h2-6,12H,7H2,1H3.
What are the key properties of S-[3-[2-(difluoromethoxy)-6-fluorophenyl]prop-2-enyl] ethanethioate?
S-[3-[2-(difluoromethoxy)-6-fluorophenyl]prop-2-enyl] ethanethioate has a molecular weight of 276.28 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[2-(difluoromethoxy)-6-fluorophenyl]prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).