S-[3-(5-fluoro-2-methylphenyl)prop-2-enyl] ethanethioate

C12H13FOS — CID 169456711

IUPACS-[3-(5-fluoro-2-methylphenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cc(F)ccc1C
InChIInChI=1S/C12H13FOS/c1-9-5-6-12(13)8-11(9)4-3-7-15-10(2)14/h3-6,8H,7H2,1-2H3
InChIKeyYRCAKJWSKXKQKZ-UHFFFAOYSA-N
MW224.30 g/mol
LogP3.43
Rot. Bonds3

About S-[3-(5-fluoro-2-methylphenyl)prop-2-enyl] ethanethioate

S-[3-(5-fluoro-2-methylphenyl)prop-2-enyl] ethanethioate (PubChem CID 169456711) has the molecular formula C12H13FOS and a molecular weight of 224.30 g/mol. Its IUPAC name is S-[3-(5-fluoro-2-methylphenyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(5-fluoro-2-methylphenyl)prop-2-enyl] ethanethioate
PubChem CID169456711
Molecular FormulaC12H13FOS
Molecular Weight224.30 g/mol
Exact Mass224.07
IUPAC NameS-[3-(5-fluoro-2-methylphenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cc(F)ccc1C
InChIInChI=1S/C12H13FOS/c1-9-5-6-12(13)8-11(9)4-3-7-15-10(2)14/h3-6,8H,7H2,1-2H3
InChIKeyYRCAKJWSKXKQKZ-UHFFFAOYSA-N
XLogP3.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.43
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-(2,5-dimethylphenyl)prop-2-enyl] ethanethioate
CID 169456739
S-[3-(5-acetyl-2-methylphenyl)prop-2-enyl] ethanethioate
CID 169457521
S-[3-(2-acetyl-4-fluorophenyl)prop-2-enyl] ethanethioate
CID 169457510
S-[3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enyl] ethanethioate
CID 169457191
S-[3-(2-cyano-5-fluorophenyl)prop-2-enyl] ethanethioate
CID 169457220
S-[3-(2-amino-5-fluoro-3-methylphenyl)prop-2-enyl] ethanethioate
CID 169457195
S-[3-(4-amino-5-fluoro-2-methylphenyl)prop-2-enyl] ethanethioate
CID 169457199
4-(5-fluoro-2-methylphenyl)but-3-enamide
CID 170797411
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-(3-chloro-5-fluoro-2-hydroxyphenyl)prop-2-enyl] ethanethioate
CID 169457138
S-[3-(2,3-difluorophenyl)prop-2-enyl] ethanethioate
CID 169456758

Frequently Asked Questions

What is the IUPAC name of S-[3-(5-fluoro-2-methylphenyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(5-fluoro-2-methylphenyl)prop-2-enyl] ethanethioate (CID 169456711) is S-[3-(5-fluoro-2-methylphenyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(5-fluoro-2-methylphenyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(5-fluoro-2-methylphenyl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1cc(F)ccc1C.
What is the InChIKey of S-[3-(5-fluoro-2-methylphenyl)prop-2-enyl] ethanethioate?
The InChIKey is YRCAKJWSKXKQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FOS/c1-9-5-6-12(13)8-11(9)4-3-7-15-10(2)14/h3-6,8H,7H2,1-2H3.
What are the key properties of S-[3-(5-fluoro-2-methylphenyl)prop-2-enyl] ethanethioate?
S-[3-(5-fluoro-2-methylphenyl)prop-2-enyl] ethanethioate has a molecular weight of 224.30 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(5-fluoro-2-methylphenyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169456711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).