S-[3-[4-(difluoromethyl)-3-fluorophenyl]prop-2-enyl] ethanethioate

C12H11F3OS — CID 169457430

IUPACS-[3-[4-(difluoromethyl)-3-fluorophenyl]prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc(C(F)F)c(F)c1
InChIInChI=1S/C12H11F3OS/c1-8(16)17-6-2-3-9-4-5-10(12(14)15)11(13)7-9/h2-5,7,12H,6H2,1H3
InChIKeyIDPBCKJKAHJWFF-UHFFFAOYSA-N
MW260.28 g/mol
LogP4.06
Rot. Bonds4

About S-[3-[4-(difluoromethyl)-3-fluorophenyl]prop-2-enyl] ethanethioate

S-[3-[4-(difluoromethyl)-3-fluorophenyl]prop-2-enyl] ethanethioate (PubChem CID 169457430) has the molecular formula C12H11F3OS and a molecular weight of 260.28 g/mol. Its IUPAC name is S-[3-[4-(difluoromethyl)-3-fluorophenyl]prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[4-(difluoromethyl)-3-fluorophenyl]prop-2-enyl] ethanethioate
PubChem CID169457430
Molecular FormulaC12H11F3OS
Molecular Weight260.28 g/mol
Exact Mass260.05
IUPAC NameS-[3-[4-(difluoromethyl)-3-fluorophenyl]prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc(C(F)F)c(F)c1
InChIInChI=1S/C12H11F3OS/c1-8(16)17-6-2-3-9-4-5-10(12(14)15)11(13)7-9/h2-5,7,12H,6H2,1H3
InChIKeyIDPBCKJKAHJWFF-UHFFFAOYSA-N
XLogP4.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(3-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate
CID 169457100
S-[3-(4-fluoro-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457081
S-[3-(2-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate
CID 169457093
S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enyl] ethanethioate
CID 169456703
S-[3-(2-fluoropyrimidin-5-yl)prop-2-enyl] ethanethioate
CID 169456623
S-[3-(6-aminonaphthalen-2-yl)prop-2-enyl] ethanethioate
CID 169457957
S-[3-(3-fluoro-5-hydroxyphenyl)prop-2-enyl] ethanethioate
CID 169456781
S-[3-(1H-indol-5-yl)prop-2-enyl] ethanethioate
CID 169457351
S-[3-[4-(bromomethyl)phenyl]prop-2-enyl] ethanethioate
CID 169458246
S-[3-(2,3,4-trifluorophenyl)prop-2-enyl] ethanethioate
CID 169457005
S-[3-(4-amino-2-fluorophenyl)prop-2-enyl] ethanethioate
CID 169456877
S-[3-(4-amino-3-chlorophenyl)prop-2-enyl] ethanethioate
CID 169456879

Frequently Asked Questions

What is the IUPAC name of S-[3-[4-(difluoromethyl)-3-fluorophenyl]prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-[4-(difluoromethyl)-3-fluorophenyl]prop-2-enyl] ethanethioate (CID 169457430) is S-[3-[4-(difluoromethyl)-3-fluorophenyl]prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-[4-(difluoromethyl)-3-fluorophenyl]prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-[4-(difluoromethyl)-3-fluorophenyl]prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1ccc(C(F)F)c(F)c1.
What is the InChIKey of S-[3-[4-(difluoromethyl)-3-fluorophenyl]prop-2-enyl] ethanethioate?
The InChIKey is IDPBCKJKAHJWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3OS/c1-8(16)17-6-2-3-9-4-5-10(12(14)15)11(13)7-9/h2-5,7,12H,6H2,1H3.
What are the key properties of S-[3-[4-(difluoromethyl)-3-fluorophenyl]prop-2-enyl] ethanethioate?
S-[3-[4-(difluoromethyl)-3-fluorophenyl]prop-2-enyl] ethanethioate has a molecular weight of 260.28 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[4-(difluoromethyl)-3-fluorophenyl]prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).