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

C11H12N2O3S — CID 169457566

IUPACS-[3-(4-amino-2-nitrophenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O3S/c1-8(14)17-6-2-3-9-4-5-10(12)7-11(9)13(15)16/h2-5,7H,6,12H2,1H3
InChIKeyFUQWHHPVLXELCD-UHFFFAOYSA-N
MW252.30 g/mol
LogP2.47
Rot. Bonds4

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

S-[3-(4-amino-2-nitrophenyl)prop-2-enyl] ethanethioate (PubChem CID 169457566) has the molecular formula C11H12N2O3S and a molecular weight of 252.30 g/mol. Its IUPAC name is S-[3-(4-amino-2-nitrophenyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(4-amino-2-nitrophenyl)prop-2-enyl] ethanethioate
PubChem CID169457566
Molecular FormulaC11H12N2O3S
Molecular Weight252.30 g/mol
Exact Mass252.06
IUPAC NameS-[3-(4-amino-2-nitrophenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O3S/c1-8(14)17-6-2-3-9-4-5-10(12)7-11(9)13(15)16/h2-5,7H,6,12H2,1H3
InChIKeyFUQWHHPVLXELCD-UHFFFAOYSA-N
XLogP2.47
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 52.47
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-(2-amino-5-chloro-3-nitrophenyl)prop-2-enyl] ethanethioate
CID 169457809
S-[3-(4-amino-2-fluoro-5-nitrophenyl)prop-2-enyl] ethanethioate
CID 169457805
S-[3-(4-amino-2-fluorophenyl)prop-2-enyl] ethanethioate
CID 169456877
S-[3-(5-amino-2-cyanophenyl)prop-2-enyl] ethanethioate
CID 169457165
S-[3-(2-amino-4-methylphenyl)prop-2-enyl] ethanethioate
CID 169456917
S-[3-[2-amino-4-(trifluoromethyl)phenyl]prop-2-enyl] ethanethioate
CID 169457833
S-[3-(6-aminonaphthalen-2-yl)prop-2-enyl] ethanethioate
CID 169457957
S-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-enyl] ethanethioate
CID 170480717
S-[4-(4,5-difluoro-2-nitrophenyl)but-3-enyl] ethanethioate
CID 170480778
S-[3-(2-methoxy-6-nitrophenyl)prop-2-enyl] ethanethioate
CID 169457896
S-[3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enyl] ethanethioate
CID 169457191
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-nitrophenyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(4-amino-2-nitrophenyl)prop-2-enyl] ethanethioate (CID 169457566) is S-[3-(4-amino-2-nitrophenyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(4-amino-2-nitrophenyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(4-amino-2-nitrophenyl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1ccc(N)cc1[N+](=O)[O-].
What is the InChIKey of S-[3-(4-amino-2-nitrophenyl)prop-2-enyl] ethanethioate?
The InChIKey is FUQWHHPVLXELCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-8(14)17-6-2-3-9-4-5-10(12)7-11(9)13(15)16/h2-5,7H,6,12H2,1H3.
What are the key properties of S-[3-(4-amino-2-nitrophenyl)prop-2-enyl] ethanethioate?
S-[3-(4-amino-2-nitrophenyl)prop-2-enyl] ethanethioate has a molecular weight of 252.30 g/mol, XLogP of 2.47, 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-nitrophenyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).