S-[3-[2-amino-4-(trifluoromethyl)phenyl]prop-2-enyl] ethanethioate

C12H12F3NOS — CID 169457833

IUPACS-[3-[2-amino-4-(trifluoromethyl)phenyl]prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C12H12F3NOS/c1-8(17)18-6-2-3-9-4-5-10(7-11(9)16)12(13,14)15/h2-5,7H,6,16H2,1H3
InChIKeyQIAHOSBSEBRMEF-UHFFFAOYSA-N
MW275.30 g/mol
LogP3.58
Rot. Bonds3

About S-[3-[2-amino-4-(trifluoromethyl)phenyl]prop-2-enyl] ethanethioate

S-[3-[2-amino-4-(trifluoromethyl)phenyl]prop-2-enyl] ethanethioate (PubChem CID 169457833) has the molecular formula C12H12F3NOS and a molecular weight of 275.30 g/mol. Its IUPAC name is S-[3-[2-amino-4-(trifluoromethyl)phenyl]prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[2-amino-4-(trifluoromethyl)phenyl]prop-2-enyl] ethanethioate
PubChem CID169457833
Molecular FormulaC12H12F3NOS
Molecular Weight275.30 g/mol
Exact Mass275.06
IUPAC NameS-[3-[2-amino-4-(trifluoromethyl)phenyl]prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C12H12F3NOS/c1-8(17)18-6-2-3-9-4-5-10(7-11(9)16)12(13,14)15/h2-5,7H,6,16H2,1H3
InChIKeyQIAHOSBSEBRMEF-UHFFFAOYSA-N
XLogP3.58
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 53.58
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-(2-amino-4-methylphenyl)prop-2-enyl] ethanethioate
CID 169456917
S-[3-(4-amino-2-fluorophenyl)prop-2-enyl] ethanethioate
CID 169456877
3-[2-amino-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 169482321
S-[4-[2-fluoro-4-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170480614
S-[4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170481235
S-[3-(4-amino-5-fluoro-2-methylphenyl)prop-2-enyl] ethanethioate
CID 169457199
S-[3-(4-amino-2-nitrophenyl)prop-2-enyl] ethanethioate
CID 169457566
S-[3-(2-acetyl-4-fluorophenyl)prop-2-enyl] ethanethioate
CID 169457510
S-[3-(2-amino-5-fluoro-3-methylphenyl)prop-2-enyl] ethanethioate
CID 169457195
N-[3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-enyl]acetamide
CID 169466076
S-[3-(4-amino-2-fluoro-5-nitrophenyl)prop-2-enyl] ethanethioate
CID 169457805
S-[3-(5-amino-2-cyanophenyl)prop-2-enyl] ethanethioate
CID 169457165

Frequently Asked Questions

What is the IUPAC name of S-[3-[2-amino-4-(trifluoromethyl)phenyl]prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-[2-amino-4-(trifluoromethyl)phenyl]prop-2-enyl] ethanethioate (CID 169457833) is S-[3-[2-amino-4-(trifluoromethyl)phenyl]prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-[2-amino-4-(trifluoromethyl)phenyl]prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-[2-amino-4-(trifluoromethyl)phenyl]prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of S-[3-[2-amino-4-(trifluoromethyl)phenyl]prop-2-enyl] ethanethioate?
The InChIKey is QIAHOSBSEBRMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NOS/c1-8(17)18-6-2-3-9-4-5-10(7-11(9)16)12(13,14)15/h2-5,7H,6,16H2,1H3.
What are the key properties of S-[3-[2-amino-4-(trifluoromethyl)phenyl]prop-2-enyl] ethanethioate?
S-[3-[2-amino-4-(trifluoromethyl)phenyl]prop-2-enyl] ethanethioate has a molecular weight of 275.30 g/mol, XLogP of 3.58, 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-4-(trifluoromethyl)phenyl]prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).