ethyl 3-(4-nitrophenyl)sulfanyl-3-phenylprop-2-enoate

C17H15NO4S — CID 5113745

IUPACethyl 3-(4-nitrophenyl)sulfanyl-3-phenylprop-2-enoate
SMILESCCOC(=O)C=C(Sc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C17H15NO4S/c1-2-22-17(19)12-16(13-6-4-3-5-7-13)23-15-10-8-14(9-11-15)18(20)21/h3-12H,2H2,1H3
InChIKeyFTGQTAIYWUFLOE-UHFFFAOYSA-N
MW329.38 g/mol
LogP4.29
Rot. Bonds6

About ethyl 3-(4-nitrophenyl)sulfanyl-3-phenylprop-2-enoate

ethyl 3-(4-nitrophenyl)sulfanyl-3-phenylprop-2-enoate (PubChem CID 5113745) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is ethyl 3-(4-nitrophenyl)sulfanyl-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(4-nitrophenyl)sulfanyl-3-phenylprop-2-enoate
PubChem CID5113745
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Nameethyl 3-(4-nitrophenyl)sulfanyl-3-phenylprop-2-enoate
SMILESCCOC(=O)C=C(Sc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C17H15NO4S/c1-2-22-17(19)12-16(13-6-4-3-5-7-13)23-15-10-8-14(9-11-15)18(20)21/h3-12H,2H2,1H3
InChIKeyFTGQTAIYWUFLOE-UHFFFAOYSA-N
XLogP4.29
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-nitrophenyl)sulfanyl-3-phenylprop-2-enoate?
The IUPAC name of ethyl 3-(4-nitrophenyl)sulfanyl-3-phenylprop-2-enoate (CID 5113745) is ethyl 3-(4-nitrophenyl)sulfanyl-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl 3-(4-nitrophenyl)sulfanyl-3-phenylprop-2-enoate?
The canonical SMILES for ethyl 3-(4-nitrophenyl)sulfanyl-3-phenylprop-2-enoate is CCOC(=O)C=C(Sc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of ethyl 3-(4-nitrophenyl)sulfanyl-3-phenylprop-2-enoate?
The InChIKey is FTGQTAIYWUFLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-2-22-17(19)12-16(13-6-4-3-5-7-13)23-15-10-8-14(9-11-15)18(20)21/h3-12H,2H2,1H3.
What are the key properties of ethyl 3-(4-nitrophenyl)sulfanyl-3-phenylprop-2-enoate?
ethyl 3-(4-nitrophenyl)sulfanyl-3-phenylprop-2-enoate has a molecular weight of 329.38 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-nitrophenyl)sulfanyl-3-phenylprop-2-enoate is sourced from PubChem (CID 5113745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).