S-[3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enyl] ethanethioate

C12H14FNOS — CID 169457191

IUPACS-[3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cc(F)ccc1CN
InChIInChI=1S/C12H14FNOS/c1-9(15)16-6-2-3-10-7-12(13)5-4-11(10)8-14/h2-5,7H,6,8,14H2,1H3
InChIKeyFDFLZTGFPHQXEB-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.58
Rot. Bonds4

About S-[3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enyl] ethanethioate

S-[3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enyl] ethanethioate (PubChem CID 169457191) has the molecular formula C12H14FNOS and a molecular weight of 239.31 g/mol. Its IUPAC name is S-[3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enyl] ethanethioate
PubChem CID169457191
Molecular FormulaC12H14FNOS
Molecular Weight239.31 g/mol
Exact Mass239.08
IUPAC NameS-[3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cc(F)ccc1CN
InChIInChI=1S/C12H14FNOS/c1-9(15)16-6-2-3-10-7-12(13)5-4-11(10)8-14/h2-5,7H,6,8,14H2,1H3
InChIKeyFDFLZTGFPHQXEB-UHFFFAOYSA-N
XLogP2.58
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(5-fluoro-2-methylphenyl)prop-2-enyl] ethanethioate
CID 169456711
S-[3-(2-acetyl-4-fluorophenyl)prop-2-enyl] ethanethioate
CID 169457510
S-[3-(2-cyano-5-fluorophenyl)prop-2-enyl] ethanethioate
CID 169457220
N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]acetamide
CID 170488656
S-[3-(4-amino-2-fluorophenyl)prop-2-enyl] ethanethioate
CID 169456877
S-[3-(2-amino-5-fluoro-3-methylphenyl)prop-2-enyl] ethanethioate
CID 169457195
2-[2-(3-acetylsulfanylprop-1-enyl)-4-chlorophenyl]acetic acid
CID 169457724
3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enamide
CID 169481768
S-[3-(2,3,4-trifluorophenyl)prop-2-enyl] ethanethioate
CID 169457005
methyl 3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enoate
CID 169478976
2-[3-(3-acetylsulfanylprop-1-enyl)-4-fluorophenyl]acetic acid
CID 169457720
S-[3-(4-amino-5-fluoro-2-methylphenyl)prop-2-enyl] ethanethioate
CID 169457199

Frequently Asked Questions

What is the IUPAC name of S-[3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enyl] ethanethioate (CID 169457191) is S-[3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1cc(F)ccc1CN.
What is the InChIKey of S-[3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enyl] ethanethioate?
The InChIKey is FDFLZTGFPHQXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNOS/c1-9(15)16-6-2-3-10-7-12(13)5-4-11(10)8-14/h2-5,7H,6,8,14H2,1H3.
What are the key properties of S-[3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enyl] ethanethioate?
S-[3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enyl] ethanethioate has a molecular weight of 239.31 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).