S-[3-(4-amino-2-fluoro-5-nitrophenyl)prop-2-enyl] ethanethioate

C11H11FN2O3S — CID 169457805

IUPACS-[3-(4-amino-2-fluoro-5-nitrophenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cc([N+](=O)[O-])c(N)cc1F
InChIInChI=1S/C11H11FN2O3S/c1-7(15)18-4-2-3-8-5-11(14(16)17)10(13)6-9(8)12/h2-3,5-6H,4,13H2,1H3
InChIKeyJRYJFKRKAPCTAU-UHFFFAOYSA-N
MW270.28 g/mol
LogP2.61
Rot. Bonds4

About S-[3-(4-amino-2-fluoro-5-nitrophenyl)prop-2-enyl] ethanethioate

S-[3-(4-amino-2-fluoro-5-nitrophenyl)prop-2-enyl] ethanethioate (PubChem CID 169457805) has the molecular formula C11H11FN2O3S and a molecular weight of 270.28 g/mol. Its IUPAC name is S-[3-(4-amino-2-fluoro-5-nitrophenyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(4-amino-2-fluoro-5-nitrophenyl)prop-2-enyl] ethanethioate
PubChem CID169457805
Molecular FormulaC11H11FN2O3S
Molecular Weight270.28 g/mol
Exact Mass270.05
IUPAC NameS-[3-(4-amino-2-fluoro-5-nitrophenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cc([N+](=O)[O-])c(N)cc1F
InChIInChI=1S/C11H11FN2O3S/c1-7(15)18-4-2-3-8-5-11(14(16)17)10(13)6-9(8)12/h2-3,5-6H,4,13H2,1H3
InChIKeyJRYJFKRKAPCTAU-UHFFFAOYSA-N
XLogP2.61
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[3-(4-amino-2-nitrophenyl)prop-2-enyl] ethanethioate
CID 169457566
S-[3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enyl] ethanethioate
CID 169457809
S-[4-(2,5-difluoro-4-nitrophenyl)but-3-enyl] ethanethioate
CID 170480781
S-[3-(4-amino-2-fluorophenyl)prop-2-enyl] ethanethioate
CID 169456877
S-[3-(4-amino-5-fluoro-2-methylphenyl)prop-2-enyl] ethanethioate
CID 169457199
S-[4-(4,5-difluoro-2-nitrophenyl)but-3-enyl] ethanethioate
CID 170480778
S-[3-(2-amino-4-methylphenyl)prop-2-enyl] ethanethioate
CID 169456917
S-[3-(2-amino-5-fluoro-3-methylphenyl)prop-2-enyl] ethanethioate
CID 169457195
S-[3-[2-amino-4-(trifluoromethyl)phenyl]prop-2-enyl] ethanethioate
CID 169457833
S-[3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enyl] ethanethioate
CID 169457191
S-[3-(2-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate
CID 169457093
S-[3-(2,3,4-trifluorophenyl)prop-2-enyl] ethanethioate
CID 169457005

Frequently Asked Questions

What is the IUPAC name of S-[3-(4-amino-2-fluoro-5-nitrophenyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(4-amino-2-fluoro-5-nitrophenyl)prop-2-enyl] ethanethioate (CID 169457805) is S-[3-(4-amino-2-fluoro-5-nitrophenyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(4-amino-2-fluoro-5-nitrophenyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(4-amino-2-fluoro-5-nitrophenyl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1cc([N+](=O)[O-])c(N)cc1F.
What is the InChIKey of S-[3-(4-amino-2-fluoro-5-nitrophenyl)prop-2-enyl] ethanethioate?
The InChIKey is JRYJFKRKAPCTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O3S/c1-7(15)18-4-2-3-8-5-11(14(16)17)10(13)6-9(8)12/h2-3,5-6H,4,13H2,1H3.
What are the key properties of S-[3-(4-amino-2-fluoro-5-nitrophenyl)prop-2-enyl] ethanethioate?
S-[3-(4-amino-2-fluoro-5-nitrophenyl)prop-2-enyl] ethanethioate has a molecular weight of 270.28 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(4-amino-2-fluoro-5-nitrophenyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).