(E)-3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid

C13H16O4S — CID 94233238

IUPAC(E)-3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OCCSCCO)cc1
InChIInChI=1S/C13H16O4S/c14-7-9-18-10-8-17-12-4-1-11(2-5-12)3-6-13(15)16/h1-6,14H,7-10H2,(H,15,16)/b6-3+
InChIKeyFLYOSSFEXUQODZ-ZZXKWVIFSA-N
MW268.33 g/mol
LogP1.89
Rot. Bonds8

About (E)-3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid

(E)-3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 94233238) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is (E)-3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
PubChem CID94233238
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name(E)-3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OCCSCCO)cc1
InChIInChI=1S/C13H16O4S/c14-7-9-18-10-8-17-12-4-1-11(2-5-12)3-6-13(15)16/h1-6,14H,7-10H2,(H,15,16)/b6-3+
InChIKeyFLYOSSFEXUQODZ-ZZXKWVIFSA-N
XLogP1.89
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-[4-(8-hydroxyoctoxy)phenyl]prop-2-enoic acid
CID 70144087
1,1'-biphenyl;(E)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enoic acid
CID 175052952
3-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 76909195
1,1'-biphenyl;3-[4-(6-hydroxyhexoxy)phenyl]prop-2-enoic acid
CID 175055126
3-[4-[2-(oxetan-3-ylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
CID 79325656
3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid
CID 68524192
3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid
CID 67745559
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993275
3-[4-(2-phenylethoxy)phenyl]prop-2-enoic acid
CID 4715298
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid
CID 11208514

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid (CID 94233238) is (E)-3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(OCCSCCO)cc1.
What is the InChIKey of (E)-3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is FLYOSSFEXUQODZ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H16O4S/c14-7-9-18-10-8-17-12-4-1-11(2-5-12)3-6-13(15)16/h1-6,14H,7-10H2,(H,15,16)/b6-3+.
What are the key properties of (E)-3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 268.33 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 94233238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).