ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(3-fluorophenyl)prop-2-enoate

C17H14BrFO2S — CID 134846385

IUPACethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(3-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1cccc(F)c1)Sc1ccccc1Br
InChIInChI=1S/C17H14BrFO2S/c1-2-21-17(20)16(11-12-6-5-7-13(19)10-12)22-15-9-4-3-8-14(15)18/h3-11H,2H2,1H3/b16-11-
InChIKeyALBZKTZZMFIDON-WJDWOHSUSA-N
MW381.27 g/mol
LogP5.28
Rot. Bonds5

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

ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 134846385) has the molecular formula C17H14BrFO2S and a molecular weight of 381.27 g/mol. Its IUPAC name is ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(3-fluorophenyl)prop-2-enoate
PubChem CID134846385
Molecular FormulaC17H14BrFO2S
Molecular Weight381.27 g/mol
Exact Mass379.99
IUPAC Nameethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(3-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1cccc(F)c1)Sc1ccccc1Br
InChIInChI=1S/C17H14BrFO2S/c1-2-21-17(20)16(11-12-6-5-7-13(19)10-12)22-15-9-4-3-8-14(15)18/h3-11H,2H2,1H3/b16-11-
InChIKeyALBZKTZZMFIDON-WJDWOHSUSA-N
XLogP5.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.27
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 132606276
[(E)-3-(4-bromophenyl)-3-chloro-2-(4-fluorophenyl)sulfanylprop-2-enyl] acetate
CID 138965351
[(E)-3-(4-bromophenyl)-3-chloro-2-(4-fluorophenyl)sulfinylprop-2-enyl] acetate
CID 138972543
methyl (Z)-3-(4-fluorophenyl)-3-phenylsulfanylprop-2-enoate
CID 11312263
ethyl (E)-3-[4-(2-bromophenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoate
CID 23566562
Ethyl 3-[4-(2-bromophenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoate
CID 70005225
methyl (Z)-3-(4-fluoro-3-phenylsulfanylphenyl)prop-2-enoate
CID 139922201
ethyl (2Z)-2-(3-fluorophenyl)sulfanyl-3-phenylpenta-2,4-dienoate
CID 141506835
ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-phenylprop-2-enoate
CID 132606275
ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(4-cyanophenyl)prop-2-enoate
CID 134846284
ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(2-chlorophenyl)prop-2-enoate
CID 134846332
ethyl (2E,4E)-5-(4-bromophenyl)-2-(4-methylphenyl)sulfonylpenta-2,4-dienoate
CID 139193597

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(3-fluorophenyl)prop-2-enoate (CID 134846385) is ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(3-fluorophenyl)prop-2-enoate is CCOC(=O)/C(=C/c1cccc(F)c1)Sc1ccccc1Br.
What is the InChIKey of ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is ALBZKTZZMFIDON-WJDWOHSUSA-N. The full InChI is InChI=1S/C17H14BrFO2S/c1-2-21-17(20)16(11-12-6-5-7-13(19)10-12)22-15-9-4-3-8-14(15)18/h3-11H,2H2,1H3/b16-11-.
What are the key properties of ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(3-fluorophenyl)prop-2-enoate?
ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 381.27 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 134846385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).