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

C13H15FO3S — CID 107692273

IUPAC(E)-3-[4-(2-ethylsulfanylethoxy)-3-fluorophenyl]prop-2-enoic acid
SMILESCCSCCOc1ccc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C13H15FO3S/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+
InChIKeyBHXSEFASGMUETC-GQCTYLIASA-N
MW270.32 g/mol
LogP3.06
Rot. Bonds7

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

(E)-3-[4-(2-ethylsulfanylethoxy)-3-fluorophenyl]prop-2-enoic acid (PubChem CID 107692273) has the molecular formula C13H15FO3S and a molecular weight of 270.32 g/mol. Its IUPAC name is (E)-3-[4-(2-ethylsulfanylethoxy)-3-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-ethylsulfanylethoxy)-3-fluorophenyl]prop-2-enoic acid
PubChem CID107692273
Molecular FormulaC13H15FO3S
Molecular Weight270.32 g/mol
Exact Mass270.07
IUPAC Name(E)-3-[4-(2-ethylsulfanylethoxy)-3-fluorophenyl]prop-2-enoic acid
SMILESCCSCCOc1ccc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C13H15FO3S/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+
InChIKeyBHXSEFASGMUETC-GQCTYLIASA-N
XLogP3.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 53.06
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-[3-bromo-4-(2-ethylsulfanylethoxy)phenyl]prop-2-enoic acid
CID 113473838
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
(E)-3-[4-(4-cyanobutoxy)-3-fluorophenyl]prop-2-enoic acid
CID 107692204
(E)-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
CID 29058103
(E)-3-(4-but-2-ynoxy-3-fluorophenyl)prop-2-enoic acid
CID 107692324
(E)-3-(4-butan-2-yloxy-3-fluorophenyl)prop-2-enoic acid
CID 107692302
(E)-3-[3-fluoro-4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid
CID 107692350
(E)-3-[4-methoxy-3-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
CID 116616502
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
(Z)-3-(3-amino-4-butoxyphenyl)prop-2-enoic acid
CID 82152619
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
(E)-3-[4-[3-fluoro-4-(2-methoxyethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 140939823

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-ethylsulfanylethoxy)-3-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-ethylsulfanylethoxy)-3-fluorophenyl]prop-2-enoic acid (CID 107692273) is (E)-3-[4-(2-ethylsulfanylethoxy)-3-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-ethylsulfanylethoxy)-3-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-ethylsulfanylethoxy)-3-fluorophenyl]prop-2-enoic acid is CCSCCOc1ccc(/C=C/C(=O)O)cc1F.
What is the InChIKey of (E)-3-[4-(2-ethylsulfanylethoxy)-3-fluorophenyl]prop-2-enoic acid?
The InChIKey is BHXSEFASGMUETC-GQCTYLIASA-N. The full InChI is InChI=1S/C13H15FO3S/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-[4-(2-ethylsulfanylethoxy)-3-fluorophenyl]prop-2-enoic acid?
(E)-3-[4-(2-ethylsulfanylethoxy)-3-fluorophenyl]prop-2-enoic acid has a molecular weight of 270.32 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-ethylsulfanylethoxy)-3-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 107692273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).