3-(3-methoxyphenoxy)-2-(thiolan-3-yl)propanoic acid

C14H18O4S — CID 117238346

IUPAC3-(3-methoxyphenoxy)-2-(thiolan-3-yl)propanoic acid
SMILESCOc1cccc(OCC(C(=O)O)C2CCSC2)c1
InChIInChI=1S/C14H18O4S/c1-17-11-3-2-4-12(7-11)18-8-13(14(15)16)10-5-6-19-9-10/h2-4,7,10,13H,5-6,8-9H2,1H3,(H,15,16)
InChIKeyIWLPZZDDOPGUTH-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.53
Rot. Bonds6

About 3-(3-methoxyphenoxy)-2-(thiolan-3-yl)propanoic acid

3-(3-methoxyphenoxy)-2-(thiolan-3-yl)propanoic acid (PubChem CID 117238346) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 3-(3-methoxyphenoxy)-2-(thiolan-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-methoxyphenoxy)-2-(thiolan-3-yl)propanoic acid
PubChem CID117238346
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name3-(3-methoxyphenoxy)-2-(thiolan-3-yl)propanoic acid
SMILESCOc1cccc(OCC(C(=O)O)C2CCSC2)c1
InChIInChI=1S/C14H18O4S/c1-17-11-3-2-4-12(7-11)18-8-13(14(15)16)10-5-6-19-9-10/h2-4,7,10,13H,5-6,8-9H2,1H3,(H,15,16)
InChIKeyIWLPZZDDOPGUTH-UHFFFAOYSA-N
XLogP2.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-ethylpiperidin-4-yl)-3-(3-methoxyphenoxy)propanoic acid
CID 117239780
2-cyclobutyl-3-(3-methylphenoxy)propanoic acid
CID 117245719
2-hydroxy-3-(3-methoxyphenoxy)propanoic acid
CID 105465737
2-cyclohexyl-3-(3-methylphenoxy)propanoic acid
CID 117246044
2-cyclopropyl-3-[3-(trifluoromethyl)phenoxy]propanoic acid
CID 117245508
3-[2-amino-2-(thiolan-3-yl)ethoxy]phenol
CID 117237357
3-(4-methoxyphenoxy)-2-piperidin-4-ylpropanoic acid
CID 117239821
3-(3-hydroxyphenoxy)-2-piperidin-4-ylpropanoic acid
CID 117239763
3-(3-chlorophenoxy)-2-(thiolan-3-yl)propan-1-ol
CID 117237859
2-cyclopropyl-2-(3-methoxyphenyl)acetic acid
CID 82024075
2-(3-methoxyphenyl)-1-(thiolan-3-yl)ethanone
CID 105088554
1-(3-methoxyphenyl)-2-[methyl(thiolan-3-yl)amino]ethanone
CID 62051967

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenoxy)-2-(thiolan-3-yl)propanoic acid?
The IUPAC name of 3-(3-methoxyphenoxy)-2-(thiolan-3-yl)propanoic acid (CID 117238346) is 3-(3-methoxyphenoxy)-2-(thiolan-3-yl)propanoic acid.
What is the SMILES notation for 3-(3-methoxyphenoxy)-2-(thiolan-3-yl)propanoic acid?
The canonical SMILES for 3-(3-methoxyphenoxy)-2-(thiolan-3-yl)propanoic acid is COc1cccc(OCC(C(=O)O)C2CCSC2)c1.
What is the InChIKey of 3-(3-methoxyphenoxy)-2-(thiolan-3-yl)propanoic acid?
The InChIKey is IWLPZZDDOPGUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-17-11-3-2-4-12(7-11)18-8-13(14(15)16)10-5-6-19-9-10/h2-4,7,10,13H,5-6,8-9H2,1H3,(H,15,16).
What are the key properties of 3-(3-methoxyphenoxy)-2-(thiolan-3-yl)propanoic acid?
3-(3-methoxyphenoxy)-2-(thiolan-3-yl)propanoic acid has a molecular weight of 282.36 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenoxy)-2-(thiolan-3-yl)propanoic acid is sourced from PubChem (CID 117238346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).