ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-phenylprop-2-enoate

C17H15BrO2S — CID 132606275

IUPACethyl (Z)-2-(2-bromophenyl)sulfanyl-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccccc1)Sc1ccccc1Br
InChIInChI=1S/C17H15BrO2S/c1-2-20-17(19)16(12-13-8-4-3-5-9-13)21-15-11-7-6-10-14(15)18/h3-12H,2H2,1H3/b16-12-
InChIKeyHFWMHGXTHQHLJY-VBKFSLOCSA-N
MW363.28 g/mol
LogP5.15
Rot. Bonds5

About ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-phenylprop-2-enoate

ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-phenylprop-2-enoate (PubChem CID 132606275) has the molecular formula C17H15BrO2S and a molecular weight of 363.28 g/mol. Its IUPAC name is ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(2-bromophenyl)sulfanyl-3-phenylprop-2-enoate
PubChem CID132606275
Molecular FormulaC17H15BrO2S
Molecular Weight363.28 g/mol
Exact Mass362.00
IUPAC Nameethyl (Z)-2-(2-bromophenyl)sulfanyl-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccccc1)Sc1ccccc1Br
InChIInChI=1S/C17H15BrO2S/c1-2-20-17(19)16(12-13-8-4-3-5-9-13)21-15-11-7-6-10-14(15)18/h3-12H,2H2,1H3/b16-12-
InChIKeyHFWMHGXTHQHLJY-VBKFSLOCSA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.28
LogP ≤ 55.15
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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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-phenylprop-2-enoate?
The IUPAC name of ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-phenylprop-2-enoate (CID 132606275) is ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-phenylprop-2-enoate is CCOC(=O)/C(=C/c1ccccc1)Sc1ccccc1Br.
What is the InChIKey of ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-phenylprop-2-enoate?
The InChIKey is HFWMHGXTHQHLJY-VBKFSLOCSA-N. The full InChI is InChI=1S/C17H15BrO2S/c1-2-20-17(19)16(12-13-8-4-3-5-9-13)21-15-11-7-6-10-14(15)18/h3-12H,2H2,1H3/b16-12-.
What are the key properties of ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-phenylprop-2-enoate?
ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-phenylprop-2-enoate has a molecular weight of 363.28 g/mol, XLogP of 5.15, 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-phenylprop-2-enoate is sourced from PubChem (CID 132606275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).