(E)-3-[3-bromo-4-(2-ethylsulfanylethoxy)phenyl]prop-2-enoic acid

C13H15BrO3S — CID 113473838

IUPAC(E)-3-[3-bromo-4-(2-ethylsulfanylethoxy)phenyl]prop-2-enoic acid
SMILESCCSCCOc1ccc(/C=C/C(=O)O)cc1Br
InChIInChI=1S/C13H15BrO3S/c1-2-18-8-7-17-12-5-3-10(9-11(12)14)4-6-13(15)16/h3-6,9H,2,7-8H2,1H3,(H,15,16)/b6-4+
InChIKeyIEEJJLWVJLJVSD-GQCTYLIASA-N
MW331.23 g/mol
LogP3.68
Rot. Bonds7

About (E)-3-[3-bromo-4-(2-ethylsulfanylethoxy)phenyl]prop-2-enoic acid

(E)-3-[3-bromo-4-(2-ethylsulfanylethoxy)phenyl]prop-2-enoic acid (PubChem CID 113473838) has the molecular formula C13H15BrO3S and a molecular weight of 331.23 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-(2-ethylsulfanylethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-bromo-4-(2-ethylsulfanylethoxy)phenyl]prop-2-enoic acid
PubChem CID113473838
Molecular FormulaC13H15BrO3S
Molecular Weight331.23 g/mol
Exact Mass329.99
IUPAC Name(E)-3-[3-bromo-4-(2-ethylsulfanylethoxy)phenyl]prop-2-enoic acid
SMILESCCSCCOc1ccc(/C=C/C(=O)O)cc1Br
InChIInChI=1S/C13H15BrO3S/c1-2-18-8-7-17-12-5-3-10(9-11(12)14)4-6-13(15)16/h3-6,9H,2,7-8H2,1H3,(H,15,16)/b6-4+
InChIKeyIEEJJLWVJLJVSD-GQCTYLIASA-N
XLogP3.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(2-ethylsulfanylethoxy)-3-fluorophenyl]prop-2-enoic acid
CID 107692273
(E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid
CID 20986627
(E)-3-[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]prop-2-enoic acid
CID 115942970
(E)-3-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoic acid
CID 42203999
3-[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20989484
(E)-3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6272407
3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997982
3-(4-acetyloxy-3-bromophenyl)prop-2-enoic acid
CID 123688299
3-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enoic acid
CID 76983109
3-(3-bromo-4-butan-2-yloxyphenyl)prop-2-enoic acid
CID 76983152
(E)-3-[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 55145814
3-[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid
CID 76983122

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-4-(2-ethylsulfanylethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-bromo-4-(2-ethylsulfanylethoxy)phenyl]prop-2-enoic acid (CID 113473838) is (E)-3-[3-bromo-4-(2-ethylsulfanylethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-bromo-4-(2-ethylsulfanylethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-bromo-4-(2-ethylsulfanylethoxy)phenyl]prop-2-enoic acid is CCSCCOc1ccc(/C=C/C(=O)O)cc1Br.
What is the InChIKey of (E)-3-[3-bromo-4-(2-ethylsulfanylethoxy)phenyl]prop-2-enoic acid?
The InChIKey is IEEJJLWVJLJVSD-GQCTYLIASA-N. The full InChI is InChI=1S/C13H15BrO3S/c1-2-18-8-7-17-12-5-3-10(9-11(12)14)4-6-13(15)16/h3-6,9H,2,7-8H2,1H3,(H,15,16)/b6-4+.
What are the key properties of (E)-3-[3-bromo-4-(2-ethylsulfanylethoxy)phenyl]prop-2-enoic acid?
(E)-3-[3-bromo-4-(2-ethylsulfanylethoxy)phenyl]prop-2-enoic acid has a molecular weight of 331.23 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-4-(2-ethylsulfanylethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 113473838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).