3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-2-methylpropanoic acid

C14H18O4S — CID 117453816

IUPAC3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-2-methylpropanoic acid
SMILESCOc1cc(CC(C)C(=O)O)ccc1OC1CSC1
InChIInChI=1S/C14H18O4S/c1-9(14(15)16)5-10-3-4-12(13(6-10)17-2)18-11-7-19-8-11/h3-4,6,9,11H,5,7-8H2,1-2H3,(H,15,16)
InChIKeyRSBXPDJMESVJAG-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.45
Rot. Bonds6

About 3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-2-methylpropanoic acid

3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-2-methylpropanoic acid (PubChem CID 117453816) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-2-methylpropanoic acid
PubChem CID117453816
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-2-methylpropanoic acid
SMILESCOc1cc(CC(C)C(=O)O)ccc1OC1CSC1
InChIInChI=1S/C14H18O4S/c1-9(14(15)16)5-10-3-4-12(13(6-10)17-2)18-11-7-19-8-11/h3-4,6,9,11H,5,7-8H2,1-2H3,(H,15,16)
InChIKeyRSBXPDJMESVJAG-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-methoxy-3-(oxetan-3-yloxy)phenyl]-2-methylpropanoic acid
CID 117419672
3-[4-methoxy-3-(oxan-4-yloxy)phenyl]-2-methylpropanoic acid
CID 117474871
3-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-methylpropanoic acid
CID 117473404
1-[4-methoxy-3-(thietan-3-yloxy)phenyl]propan-2-one
CID 115005223
3-(3-cyclohexyl-4-methoxyphenyl)-2-methylpropanoic acid
CID 117442816
3-(3-chloro-4-cyclobutyloxyphenyl)-2-methylpropanoic acid
CID 117425393
2-amino-3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]propanoic acid
CID 117421344
2-[3-methoxy-4-(thietan-3-yloxy)phenyl]-N-methylethanamine
CID 115005291
3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-3-methylbutanoic acid
CID 117477703
3-(4-methoxy-3-propylphenyl)-2-methylpropanoic acid
CID 70957387
(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-2-methylpropanoic acid (CID 117453816) is 3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-2-methylpropanoic acid is COc1cc(CC(C)C(=O)O)ccc1OC1CSC1.
What is the InChIKey of 3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-2-methylpropanoic acid?
The InChIKey is RSBXPDJMESVJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-9(14(15)16)5-10-3-4-12(13(6-10)17-2)18-11-7-19-8-11/h3-4,6,9,11H,5,7-8H2,1-2H3,(H,15,16).
What are the key properties of 3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-2-methylpropanoic acid?
3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-2-methylpropanoic acid has a molecular weight of 282.36 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 117453816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).