3-[4-[2-(oxetan-3-ylsulfanyl)ethoxy]phenyl]prop-2-enoic acid

C14H16O4S — CID 79325656

IUPAC3-[4-[2-(oxetan-3-ylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OCCSC2COC2)cc1
InChIInChI=1S/C14H16O4S/c15-14(16)6-3-11-1-4-12(5-2-11)18-7-8-19-13-9-17-10-13/h1-6,13H,7-10H2,(H,15,16)
InChIKeyMTRKIGNWBYTNHT-UHFFFAOYSA-N
MW280.34 g/mol
LogP2.30
Rot. Bonds7

About 3-[4-[2-(oxetan-3-ylsulfanyl)ethoxy]phenyl]prop-2-enoic acid

3-[4-[2-(oxetan-3-ylsulfanyl)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 79325656) has the molecular formula C14H16O4S and a molecular weight of 280.34 g/mol. Its IUPAC name is 3-[4-[2-(oxetan-3-ylsulfanyl)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-(oxetan-3-ylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
PubChem CID79325656
Molecular FormulaC14H16O4S
Molecular Weight280.34 g/mol
Exact Mass280.08
IUPAC Name3-[4-[2-(oxetan-3-ylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OCCSC2COC2)cc1
InChIInChI=1S/C14H16O4S/c15-14(16)6-3-11-1-4-12(5-2-11)18-7-8-19-13-9-17-10-13/h1-6,13H,7-10H2,(H,15,16)
InChIKeyMTRKIGNWBYTNHT-UHFFFAOYSA-N
XLogP2.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 52.30
H-Bond Donors ≤ 51
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

(E)-3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
CID 94233238
3-[3-(2-cyclohexylsulfanylethoxy)phenyl]prop-2-enoic acid
CID 76908963
(E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid
CID 18363070
(E)-3-[4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 62386800
3-[4-(8-hydroxyoctoxy)phenyl]prop-2-enoic acid
CID 70144087
3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid
CID 68524192
(E)-3-[4-(3,3,3-triphenylpropoxy)phenyl]prop-2-enoic acid
CID 67569703
(E)-3-[4-[2-(2-cyclopropylethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 106203861
3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid
CID 67745559
1,1'-biphenyl;(E)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enoic acid
CID 175052952
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993275

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(oxetan-3-ylsulfanyl)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-(oxetan-3-ylsulfanyl)ethoxy]phenyl]prop-2-enoic acid (CID 79325656) is 3-[4-[2-(oxetan-3-ylsulfanyl)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-(oxetan-3-ylsulfanyl)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-(oxetan-3-ylsulfanyl)ethoxy]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(OCCSC2COC2)cc1.
What is the InChIKey of 3-[4-[2-(oxetan-3-ylsulfanyl)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is MTRKIGNWBYTNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S/c15-14(16)6-3-11-1-4-12(5-2-11)18-7-8-19-13-9-17-10-13/h1-6,13H,7-10H2,(H,15,16).
What are the key properties of 3-[4-[2-(oxetan-3-ylsulfanyl)ethoxy]phenyl]prop-2-enoic acid?
3-[4-[2-(oxetan-3-ylsulfanyl)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 280.34 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(oxetan-3-ylsulfanyl)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 79325656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).