ethyl (Z)-3-(4-nitrophenyl)-3-phenylsulfanylprop-2-enoate

C17H15NO4S — CID 11324949

IUPACethyl (Z)-3-(4-nitrophenyl)-3-phenylsulfanylprop-2-enoate
SMILESCCOC(=O)/C=C(\Sc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15NO4S/c1-2-22-17(19)12-16(23-15-6-4-3-5-7-15)13-8-10-14(11-9-13)18(20)21/h3-12H,2H2,1H3/b16-12-
InChIKeyAAYNQFIXLXOLQA-VBKFSLOCSA-N
MW329.38 g/mol
LogP4.29
Rot. Bonds6

About ethyl (Z)-3-(4-nitrophenyl)-3-phenylsulfanylprop-2-enoate

ethyl (Z)-3-(4-nitrophenyl)-3-phenylsulfanylprop-2-enoate (PubChem CID 11324949) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is ethyl (Z)-3-(4-nitrophenyl)-3-phenylsulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(4-nitrophenyl)-3-phenylsulfanylprop-2-enoate
PubChem CID11324949
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Nameethyl (Z)-3-(4-nitrophenyl)-3-phenylsulfanylprop-2-enoate
SMILESCCOC(=O)/C=C(\Sc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15NO4S/c1-2-22-17(19)12-16(23-15-6-4-3-5-7-15)13-8-10-14(11-9-13)18(20)21/h3-12H,2H2,1H3/b16-12-
InChIKeyAAYNQFIXLXOLQA-VBKFSLOCSA-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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Related Compounds

Ethyl 4-nitrocinnamate
CID 1268038
Ethyl 3-(4-nitrophenyl)-2-propenoate
CID 95370
ethyl (Z)-2-fluoro-3-(4-nitrophenyl)prop-2-enoate
CID 5323929
4-methoxy-6-[(E)-2-(4-nitrophenyl)vinyl]pyran-2-one
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Ethyl 3-(4-(hydroxy(oxido)amino)phenyl)-2-(phenylseleno)acrylate
CID 6376037
Ethyl 2-methyl-3-(4-nitrophenyl)prop-2-enoate
CID 54080096
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CID 24808773
Ethyl 3-(4-nitrophenyl)but-2-enoate
CID 6145404
(E)-Butyl 3-(4-nitrophenyl)acrylate
CID 10171461
Ethyl 3-(3-(hydroxy(oxido)amino)phenyl)-2-(phenylseleno)acrylate
CID 6477132
(E)-ethyl 3-(4-nitrophenyl)-3-phenylacrylate
CID 5357924
ethyl (Z)-3-(4-nitrophenyl)-2-phenylselanylprop-2-enoate
CID 5937988

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(4-nitrophenyl)-3-phenylsulfanylprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(4-nitrophenyl)-3-phenylsulfanylprop-2-enoate (CID 11324949) is ethyl (Z)-3-(4-nitrophenyl)-3-phenylsulfanylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(4-nitrophenyl)-3-phenylsulfanylprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(4-nitrophenyl)-3-phenylsulfanylprop-2-enoate is CCOC(=O)/C=C(\Sc1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (Z)-3-(4-nitrophenyl)-3-phenylsulfanylprop-2-enoate?
The InChIKey is AAYNQFIXLXOLQA-VBKFSLOCSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-2-22-17(19)12-16(23-15-6-4-3-5-7-15)13-8-10-14(11-9-13)18(20)21/h3-12H,2H2,1H3/b16-12-.
What are the key properties of ethyl (Z)-3-(4-nitrophenyl)-3-phenylsulfanylprop-2-enoate?
ethyl (Z)-3-(4-nitrophenyl)-3-phenylsulfanylprop-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 (Z)-3-(4-nitrophenyl)-3-phenylsulfanylprop-2-enoate is sourced from PubChem (CID 11324949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).