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

C18H14BrNO2S — CID 134846284

IUPACethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(4-cyanophenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc(C#N)cc1)Sc1ccccc1Br
InChIInChI=1S/C18H14BrNO2S/c1-2-22-18(21)17(23-16-6-4-3-5-15(16)19)11-13-7-9-14(12-20)10-8-13/h3-11H,2H2,1H3/b17-11-
InChIKeyXFHWRGCVTHTUQD-BOPFTXTBSA-N
MW388.29 g/mol
LogP5.02
Rot. Bonds5

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

ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(4-cyanophenyl)prop-2-enoate (PubChem CID 134846284) has the molecular formula C18H14BrNO2S and a molecular weight of 388.29 g/mol. Its IUPAC name is ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(4-cyanophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(4-cyanophenyl)prop-2-enoate
PubChem CID134846284
Molecular FormulaC18H14BrNO2S
Molecular Weight388.29 g/mol
Exact Mass386.99
IUPAC Nameethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(4-cyanophenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc(C#N)cc1)Sc1ccccc1Br
InChIInChI=1S/C18H14BrNO2S/c1-2-22-18(21)17(23-16-6-4-3-5-15(16)19)11-13-7-9-14(12-20)10-8-13/h3-11H,2H2,1H3/b17-11-
InChIKeyXFHWRGCVTHTUQD-BOPFTXTBSA-N
XLogP5.02
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.29
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(4-cyanophenyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(4-cyanophenyl)prop-2-enoate (CID 134846284) is ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(4-cyanophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(4-cyanophenyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(4-cyanophenyl)prop-2-enoate is CCOC(=O)/C(=C/c1ccc(C#N)cc1)Sc1ccccc1Br.
What is the InChIKey of ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(4-cyanophenyl)prop-2-enoate?
The InChIKey is XFHWRGCVTHTUQD-BOPFTXTBSA-N. The full InChI is InChI=1S/C18H14BrNO2S/c1-2-22-18(21)17(23-16-6-4-3-5-15(16)19)11-13-7-9-14(12-20)10-8-13/h3-11H,2H2,1H3/b17-11-.
What are the key properties of ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(4-cyanophenyl)prop-2-enoate?
ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(4-cyanophenyl)prop-2-enoate has a molecular weight of 388.29 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(4-cyanophenyl)prop-2-enoate is sourced from PubChem (CID 134846284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).