O-ethyl (E)-3-(4-nitrophenyl)prop-2-enethioate

C11H11NO3S — CID 6450716

IUPACO-ethyl (E)-3-(4-nitrophenyl)prop-2-enethioate
SMILESCCOC(=S)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO3S/c1-2-15-11(16)8-5-9-3-6-10(7-4-9)12(13)14/h3-8H,2H2,1H3/b8-5+
InChIKeyFRDZOKGZHZASRW-VMPITWQZSA-N
MW237.28 g/mol
LogP2.97
Rot. Bonds4

About O-ethyl (E)-3-(4-nitrophenyl)prop-2-enethioate

O-ethyl (E)-3-(4-nitrophenyl)prop-2-enethioate (PubChem CID 6450716) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is O-ethyl (E)-3-(4-nitrophenyl)prop-2-enethioate.

Molecular Properties

Compound NameO-ethyl (E)-3-(4-nitrophenyl)prop-2-enethioate
PubChem CID6450716
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC NameO-ethyl (E)-3-(4-nitrophenyl)prop-2-enethioate
SMILESCCOC(=S)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO3S/c1-2-15-11(16)8-5-9-3-6-10(7-4-9)12(13)14/h3-8H,2H2,1H3/b8-5+
InChIKeyFRDZOKGZHZASRW-VMPITWQZSA-N
XLogP2.97
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-(4-nitrophenyl)prop-2-enimidate
CID 13237618
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
(2Z,4Z)-3-ethoxy-N-methyl-5-(4-nitrophenyl)penta-2,4-dienamide
CID 92857298
butyl 3-(4-nitrophenyl)prop-2-enoate
CID 53427420
ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride
CID 145020491
prop-2-enyl (2E,4E)-3-ethoxy-5-(4-nitrophenyl)penta-2,4-dienoate
CID 11738206
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
(1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one
CID 13188494
4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate
CID 54608364
(E)-N-(methylcarbamothioyl)-3-(4-nitrophenyl)prop-2-enamide
CID 17187248
ethyl 2-[2-[carbamothioyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 175018579
ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
CID 71421178

Frequently Asked Questions

What is the IUPAC name of O-ethyl (E)-3-(4-nitrophenyl)prop-2-enethioate?
The IUPAC name of O-ethyl (E)-3-(4-nitrophenyl)prop-2-enethioate (CID 6450716) is O-ethyl (E)-3-(4-nitrophenyl)prop-2-enethioate.
What is the SMILES notation for O-ethyl (E)-3-(4-nitrophenyl)prop-2-enethioate?
The canonical SMILES for O-ethyl (E)-3-(4-nitrophenyl)prop-2-enethioate is CCOC(=S)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of O-ethyl (E)-3-(4-nitrophenyl)prop-2-enethioate?
The InChIKey is FRDZOKGZHZASRW-VMPITWQZSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-2-15-11(16)8-5-9-3-6-10(7-4-9)12(13)14/h3-8H,2H2,1H3/b8-5+.
What are the key properties of O-ethyl (E)-3-(4-nitrophenyl)prop-2-enethioate?
O-ethyl (E)-3-(4-nitrophenyl)prop-2-enethioate has a molecular weight of 237.28 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl (E)-3-(4-nitrophenyl)prop-2-enethioate is sourced from PubChem (CID 6450716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).