ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(4-nitrophenyl)prop-2-enoate

C17H14BrNO4S — CID 134846384

IUPACethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(4-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)Sc1ccccc1Br
InChIInChI=1S/C17H14BrNO4S/c1-2-23-17(20)16(24-15-6-4-3-5-14(15)18)11-12-7-9-13(10-8-12)19(21)22/h3-11H,2H2,1H3/b16-11-
InChIKeyCGEXYWPNYHHPPW-WJDWOHSUSA-N
MW408.27 g/mol
LogP5.05
Rot. Bonds6

About ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(4-nitrophenyl)prop-2-enoate

ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 134846384) has the molecular formula C17H14BrNO4S and a molecular weight of 408.27 g/mol. Its IUPAC name is ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(4-nitrophenyl)prop-2-enoate
PubChem CID134846384
Molecular FormulaC17H14BrNO4S
Molecular Weight408.27 g/mol
Exact Mass406.98
IUPAC Nameethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(4-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)Sc1ccccc1Br
InChIInChI=1S/C17H14BrNO4S/c1-2-23-17(20)16(24-15-6-4-3-5-14(15)18)11-12-7-9-13(10-8-12)19(21)22/h3-11H,2H2,1H3/b16-11-
InChIKeyCGEXYWPNYHHPPW-WJDWOHSUSA-N
XLogP5.05
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.27
LogP ≤ 55.05
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 (2E,4E)-3-(4-nitrophenyl)sulfanyl-5-phenylpenta-2,4-dienoate
CID 122222027
2-(2-fluorophenyl)sulfanylethyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852723
2-(4-fluorophenyl)sulfanylethyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852724
1-[4-[2-(4-Nitrophenyl)ethenyl]phenyl]sulfanylethyl 2-methylprop-2-enoate
CID 57123263
2-[2-[2-(4-Nitrophenyl)ethenyl]phenyl]sulfanylethyl 2-methylprop-2-enoate
CID 158648635
ethyl (E)-3-(4-nitrophenyl)sulfanyl-3-phenylprop-2-enoate
CID 2325616
ethyl (Z)-3-(4-nitrophenyl)sulfanyl-3-phenylprop-2-enoate
CID 2325617
Ethyl 3-(4-nitrophenyl)sulfanyl-3-phenylprop-2-enoate
CID 5113745
ethyl (Z)-3-(4-nitrophenyl)-2-phenylsulfanylprop-2-enoate
CID 10568354
ethyl (Z)-3-(4-nitrophenyl)-3-phenylsulfanylprop-2-enoate
CID 11324949
methyl (E)-3-(4-nitrophenyl)-3-phenylsulfanylprop-2-enoate
CID 14638683
(E)-3-[4-(2-bromophenyl)sulfanyl-3-nitrophenyl]prop-2-enoic acid
CID 45319388

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(4-nitrophenyl)prop-2-enoate (CID 134846384) is ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(4-nitrophenyl)prop-2-enoate is CCOC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)Sc1ccccc1Br.
What is the InChIKey of ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is CGEXYWPNYHHPPW-WJDWOHSUSA-N. The full InChI is InChI=1S/C17H14BrNO4S/c1-2-23-17(20)16(24-15-6-4-3-5-14(15)18)11-12-7-9-13(10-8-12)19(21)22/h3-11H,2H2,1H3/b16-11-.
What are the key properties of ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(4-nitrophenyl)prop-2-enoate?
ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 408.27 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 134846384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).