ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

C18H14BrF3O2S — CID 132606276

IUPACethyl (Z)-2-(2-bromophenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc(C(F)(F)F)cc1)Sc1ccccc1Br
InChIInChI=1S/C18H14BrF3O2S/c1-2-24-17(23)16(25-15-6-4-3-5-14(15)19)11-12-7-9-13(10-8-12)18(20,21)22/h3-11H,2H2,1H3/b16-11-
InChIKeyJSOJATKEYARRNT-WJDWOHSUSA-N
MW431.27 g/mol
LogP6.16
Rot. Bonds5

About ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 132606276) has the molecular formula C18H14BrF3O2S and a molecular weight of 431.27 g/mol. Its IUPAC name is ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(2-bromophenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID132606276
Molecular FormulaC18H14BrF3O2S
Molecular Weight431.27 g/mol
Exact Mass429.98
IUPAC Nameethyl (Z)-2-(2-bromophenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc(C(F)(F)F)cc1)Sc1ccccc1Br
InChIInChI=1S/C18H14BrF3O2S/c1-2-24-17(23)16(25-15-6-4-3-5-14(15)19)11-12-7-9-13(10-8-12)18(20,21)22/h3-11H,2H2,1H3/b16-11-
InChIKeyJSOJATKEYARRNT-WJDWOHSUSA-N
XLogP6.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.27
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 132606276) is ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is CCOC(=O)/C(=C/c1ccc(C(F)(F)F)cc1)Sc1ccccc1Br.
What is the InChIKey of ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is JSOJATKEYARRNT-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H14BrF3O2S/c1-2-24-17(23)16(25-15-6-4-3-5-14(15)19)11-12-7-9-13(10-8-12)18(20,21)22/h3-11H,2H2,1H3/b16-11-.
What are the key properties of ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 431.27 g/mol, XLogP of 6.16, 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-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 132606276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).