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

C12H14FNOS — CID 169457195

IUPACS-[3-(2-amino-5-fluoro-3-methylphenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cc(F)cc(C)c1N
InChIInChI=1S/C12H14FNOS/c1-8-6-11(13)7-10(12(8)14)4-3-5-16-9(2)15/h3-4,6-7H,5,14H2,1-2H3
InChIKeyYQKDYLPPPYHJGP-UHFFFAOYSA-N
MW239.31 g/mol
LogP3.01
Rot. Bonds3

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

S-[3-(2-amino-5-fluoro-3-methylphenyl)prop-2-enyl] ethanethioate (PubChem CID 169457195) has the molecular formula C12H14FNOS and a molecular weight of 239.31 g/mol. Its IUPAC name is S-[3-(2-amino-5-fluoro-3-methylphenyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2-amino-5-fluoro-3-methylphenyl)prop-2-enyl] ethanethioate
PubChem CID169457195
Molecular FormulaC12H14FNOS
Molecular Weight239.31 g/mol
Exact Mass239.08
IUPAC NameS-[3-(2-amino-5-fluoro-3-methylphenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cc(F)cc(C)c1N
InChIInChI=1S/C12H14FNOS/c1-8-6-11(13)7-10(12(8)14)4-3-5-16-9(2)15/h3-4,6-7H,5,14H2,1-2H3
InChIKeyYQKDYLPPPYHJGP-UHFFFAOYSA-N
XLogP3.01
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(4-amino-5-fluoro-2-methylphenyl)prop-2-enyl] ethanethioate
CID 169457199
S-[3-(5-fluoro-2-methylphenyl)prop-2-enyl] ethanethioate
CID 169456711
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-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl] ethanethioate
CID 169457210
S-[3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enyl] ethanethioate
CID 169457191
S-[3-(2-amino-4-methylphenyl)prop-2-enyl] ethanethioate
CID 169456917
S-[3-(2,5-dimethylphenyl)prop-2-enyl] ethanethioate
CID 169456739
S-[3-(2-acetyl-4-fluorophenyl)prop-2-enyl] ethanethioate
CID 169457510
S-[3-(3-fluoro-5-hydroxyphenyl)prop-2-enyl] ethanethioate
CID 169456781
S-[3-(2-cyano-5-fluorophenyl)prop-2-enyl] ethanethioate
CID 169457220
S-[3-(2,3,4-trifluorophenyl)prop-2-enyl] ethanethioate
CID 169457005

Frequently Asked Questions

What is the IUPAC name of S-[3-(2-amino-5-fluoro-3-methylphenyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(2-amino-5-fluoro-3-methylphenyl)prop-2-enyl] ethanethioate (CID 169457195) is S-[3-(2-amino-5-fluoro-3-methylphenyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(2-amino-5-fluoro-3-methylphenyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(2-amino-5-fluoro-3-methylphenyl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1cc(F)cc(C)c1N.
What is the InChIKey of S-[3-(2-amino-5-fluoro-3-methylphenyl)prop-2-enyl] ethanethioate?
The InChIKey is YQKDYLPPPYHJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNOS/c1-8-6-11(13)7-10(12(8)14)4-3-5-16-9(2)15/h3-4,6-7H,5,14H2,1-2H3.
What are the key properties of S-[3-(2-amino-5-fluoro-3-methylphenyl)prop-2-enyl] ethanethioate?
S-[3-(2-amino-5-fluoro-3-methylphenyl)prop-2-enyl] ethanethioate has a molecular weight of 239.31 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-amino-5-fluoro-3-methylphenyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).