ethyl 4-(2-bromophenyl)sulfanylbut-2-enoate

C12H13BrO2S — CID 54321606

IUPACethyl 4-(2-bromophenyl)sulfanylbut-2-enoate
SMILESCCOC(=O)C=CCSc1ccccc1Br
InChIInChI=1S/C12H13BrO2S/c1-2-15-12(14)8-5-9-16-11-7-4-3-6-10(11)13/h3-8H,2,9H2,1H3
InChIKeySSBJFFKJRHYGBN-UHFFFAOYSA-N
MW301.21 g/mol
LogP3.66
Rot. Bonds5

About ethyl 4-(2-bromophenyl)sulfanylbut-2-enoate

ethyl 4-(2-bromophenyl)sulfanylbut-2-enoate (PubChem CID 54321606) has the molecular formula C12H13BrO2S and a molecular weight of 301.21 g/mol. Its IUPAC name is ethyl 4-(2-bromophenyl)sulfanylbut-2-enoate.

Molecular Properties

Compound Nameethyl 4-(2-bromophenyl)sulfanylbut-2-enoate
PubChem CID54321606
Molecular FormulaC12H13BrO2S
Molecular Weight301.21 g/mol
Exact Mass299.98
IUPAC Nameethyl 4-(2-bromophenyl)sulfanylbut-2-enoate
SMILESCCOC(=O)C=CCSc1ccccc1Br
InChIInChI=1S/C12H13BrO2S/c1-2-15-12(14)8-5-9-16-11-7-4-3-6-10(11)13/h3-8H,2,9H2,1H3
InChIKeySSBJFFKJRHYGBN-UHFFFAOYSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.21
LogP ≤ 53.66
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 (E)-4-naphthalen-2-ylsulfanylbut-2-enoate
CID 80546290
ethyl (E)-4-(2-bromoanilino)but-2-enoate
CID 80546197
ethyl (E)-4-[(2-bromophenyl)methylamino]but-2-enoate
CID 80547624
ethyl (E,5S)-5-amino-5-phenylpent-2-enoate
CID 134945701
ethyl 8-bromo-5-phenylocta-2,7-dienoate
CID 142678545
ethyl (E)-6-bromo-4-phenylhex-2-enoate
CID 102293722
ethyl (E)-4-(dibenzylamino)(213C)but-2-enoate
CID 11151051
ethyl (E)-4-anilino-4-(2-bromophenyl)but-2-enoate
CID 102443649
[(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium
CID 59950522
ethyl (E)-4-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)but-2-enoate
CID 71713736
ethyl 4-triphenylsilylbut-2-enoate
CID 71362828
ethyl 4-(3-bromophenyl)but-2-enoate
CID 54033114

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromophenyl)sulfanylbut-2-enoate?
The IUPAC name of ethyl 4-(2-bromophenyl)sulfanylbut-2-enoate (CID 54321606) is ethyl 4-(2-bromophenyl)sulfanylbut-2-enoate.
What is the SMILES notation for ethyl 4-(2-bromophenyl)sulfanylbut-2-enoate?
The canonical SMILES for ethyl 4-(2-bromophenyl)sulfanylbut-2-enoate is CCOC(=O)C=CCSc1ccccc1Br.
What is the InChIKey of ethyl 4-(2-bromophenyl)sulfanylbut-2-enoate?
The InChIKey is SSBJFFKJRHYGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO2S/c1-2-15-12(14)8-5-9-16-11-7-4-3-6-10(11)13/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 4-(2-bromophenyl)sulfanylbut-2-enoate?
ethyl 4-(2-bromophenyl)sulfanylbut-2-enoate has a molecular weight of 301.21 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-bromophenyl)sulfanylbut-2-enoate is sourced from PubChem (CID 54321606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).