methyl (E)-2-(2-bromophenyl)sulfanyl-3-hydroxyprop-2-enoate

C10H9BrO3S — CID 54597815

IUPACmethyl (E)-2-(2-bromophenyl)sulfanyl-3-hydroxyprop-2-enoate
SMILESCOC(=O)/C(=C\O)Sc1ccccc1Br
InChIInChI=1S/C10H9BrO3S/c1-14-10(13)9(6-12)15-8-5-3-2-4-7(8)11/h2-6,12H,1H3/b9-6+
InChIKeyPCSIODITNATNJK-RMKNXTFCSA-N
MW289.15 g/mol
LogP3.11
Rot. Bonds3

About methyl (E)-2-(2-bromophenyl)sulfanyl-3-hydroxyprop-2-enoate

methyl (E)-2-(2-bromophenyl)sulfanyl-3-hydroxyprop-2-enoate (PubChem CID 54597815) has the molecular formula C10H9BrO3S and a molecular weight of 289.15 g/mol. Its IUPAC name is methyl (E)-2-(2-bromophenyl)sulfanyl-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(2-bromophenyl)sulfanyl-3-hydroxyprop-2-enoate
PubChem CID54597815
Molecular FormulaC10H9BrO3S
Molecular Weight289.15 g/mol
Exact Mass287.95
IUPAC Namemethyl (E)-2-(2-bromophenyl)sulfanyl-3-hydroxyprop-2-enoate
SMILESCOC(=O)/C(=C\O)Sc1ccccc1Br
InChIInChI=1S/C10H9BrO3S/c1-14-10(13)9(6-12)15-8-5-3-2-4-7(8)11/h2-6,12H,1H3/b9-6+
InChIKeyPCSIODITNATNJK-RMKNXTFCSA-N
XLogP3.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.15
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-hydroxy-2-(3-phenylphenyl)sulfanylprop-2-enoate
CID 131715853
dimethyl 2-[(2-bromophenyl)methylidene]propanedioate
CID 121015852
methyl (Z)-3-bromo-2-phenylsulfanylprop-2-enoate
CID 135016618
methyl 2-(2-bromophenyl)sulfanyl-2-methylpropanoate
CID 116854007
methyl 2-(2-bromophenyl)-2-oxoacetate
CID 10890094
methyl 2-[4-(2-bromophenyl)sulfanyl-2,3-dichlorophenyl]prop-2-enoate
CID 22557205
methyl (E)-2,3-bis(phenylsulfanyl)prop-2-enoate
CID 67544521
dimethyl 2-phenylsulfanylbut-2-enedioate
CID 15490675
methyl 2-amino-4-(2-bromophenyl)sulfanylbutanoate
CID 63033205
methyl (Z)-2-(bromomethyl)-3-(2-bromophenyl)prop-2-enoate
CID 46848449
dimethyl (E)-2-(4-bromophenyl)sulfanylbut-2-enedioate
CID 134340625
methyl 2-bromo-6-methylsulfanylbenzoate
CID 91880735

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(2-bromophenyl)sulfanyl-3-hydroxyprop-2-enoate?
The IUPAC name of methyl (E)-2-(2-bromophenyl)sulfanyl-3-hydroxyprop-2-enoate (CID 54597815) is methyl (E)-2-(2-bromophenyl)sulfanyl-3-hydroxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-(2-bromophenyl)sulfanyl-3-hydroxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-(2-bromophenyl)sulfanyl-3-hydroxyprop-2-enoate is COC(=O)/C(=C\O)Sc1ccccc1Br.
What is the InChIKey of methyl (E)-2-(2-bromophenyl)sulfanyl-3-hydroxyprop-2-enoate?
The InChIKey is PCSIODITNATNJK-RMKNXTFCSA-N. The full InChI is InChI=1S/C10H9BrO3S/c1-14-10(13)9(6-12)15-8-5-3-2-4-7(8)11/h2-6,12H,1H3/b9-6+.
What are the key properties of methyl (E)-2-(2-bromophenyl)sulfanyl-3-hydroxyprop-2-enoate?
methyl (E)-2-(2-bromophenyl)sulfanyl-3-hydroxyprop-2-enoate has a molecular weight of 289.15 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(2-bromophenyl)sulfanyl-3-hydroxyprop-2-enoate is sourced from PubChem (CID 54597815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).