S-[3-(2,3-difluorophenyl)prop-2-enyl] ethanethioate

C11H10F2OS — CID 169456758

IUPACS-[3-(2,3-difluorophenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cccc(F)c1F
InChIInChI=1S/C11H10F2OS/c1-8(14)15-7-3-5-9-4-2-6-10(12)11(9)13/h2-6H,7H2,1H3
InChIKeyHQSSYSZVXGKQQW-UHFFFAOYSA-N
MW228.26 g/mol
LogP3.26
Rot. Bonds3

About S-[3-(2,3-difluorophenyl)prop-2-enyl] ethanethioate

S-[3-(2,3-difluorophenyl)prop-2-enyl] ethanethioate (PubChem CID 169456758) has the molecular formula C11H10F2OS and a molecular weight of 228.26 g/mol. Its IUPAC name is S-[3-(2,3-difluorophenyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2,3-difluorophenyl)prop-2-enyl] ethanethioate
PubChem CID169456758
Molecular FormulaC11H10F2OS
Molecular Weight228.26 g/mol
Exact Mass228.04
IUPAC NameS-[3-(2,3-difluorophenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cccc(F)c1F
InChIInChI=1S/C11H10F2OS/c1-8(14)15-7-3-5-9-4-2-6-10(12)11(9)13/h2-6H,7H2,1H3
InChIKeyHQSSYSZVXGKQQW-UHFFFAOYSA-N
XLogP3.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[3-(2,3-difluorophenyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(2,3-difluorophenyl)prop-2-enyl] ethanethioate (CID 169456758) is S-[3-(2,3-difluorophenyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(2,3-difluorophenyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(2,3-difluorophenyl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1cccc(F)c1F.
What is the InChIKey of S-[3-(2,3-difluorophenyl)prop-2-enyl] ethanethioate?
The InChIKey is HQSSYSZVXGKQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2OS/c1-8(14)15-7-3-5-9-4-2-6-10(12)11(9)13/h2-6H,7H2,1H3.
What are the key properties of S-[3-(2,3-difluorophenyl)prop-2-enyl] ethanethioate?
S-[3-(2,3-difluorophenyl)prop-2-enyl] ethanethioate has a molecular weight of 228.26 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2,3-difluorophenyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169456758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).