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

C15H20O4S — CID 117477703

IUPAC3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-3-methylbutanoic acid
SMILESCOc1cc(C(C)(C)CC(=O)O)ccc1OC1CSC1
InChIInChI=1S/C15H20O4S/c1-15(2,7-14(16)17)10-4-5-12(13(6-10)18-3)19-11-8-20-9-11/h4-6,11H,7-9H2,1-3H3,(H,16,17)
InChIKeyVRYNGVWGRXZCNA-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.94
Rot. Bonds6

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

3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-3-methylbutanoic acid (PubChem CID 117477703) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-3-methylbutanoic acid
PubChem CID117477703
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-3-methylbutanoic acid
SMILESCOc1cc(C(C)(C)CC(=O)O)ccc1OC1CSC1
InChIInChI=1S/C15H20O4S/c1-15(2,7-14(16)17)10-4-5-12(13(6-10)18-3)19-11-8-20-9-11/h4-6,11H,7-9H2,1-3H3,(H,16,17)
InChIKeyVRYNGVWGRXZCNA-UHFFFAOYSA-N
XLogP2.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-methoxy-4-(thiolan-3-yloxy)phenyl]-3-methylbutanoic acid
CID 117495401
3-(4-cyclopentyloxy-3-methoxyphenyl)-3-methylbutanoic acid
CID 117472193
3-(3-cyclobutyloxy-4-methoxyphenyl)-3-methylbutanoic acid
CID 117446285
3-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]-3-methylbutanoic acid
CID 117473397
3-methyl-3-[4-(thietan-3-yloxy)phenyl]butanoic acid
CID 117420210
3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-2-methylpropanoic acid
CID 117453816
3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-3-methylbutanoic acid
CID 117477574
2-amino-2-(3,4-dimethoxyphenyl)propanoic acid;hydrochloride
CID 82133157
1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid
CID 117493404
3-(3,4-dimethoxyphenyl)-3-methyl-4-oxopentanoic acid
CID 59956314
3-[3-chloro-4-(oxolan-3-yloxy)phenyl]-3-methylbutanoic acid
CID 117481244
1-[4-methoxy-3-(thietan-3-yloxy)phenyl]propan-2-one
CID 115005223

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-3-methylbutanoic acid?
The IUPAC name of 3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-3-methylbutanoic acid (CID 117477703) is 3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-3-methylbutanoic acid?
The canonical SMILES for 3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-3-methylbutanoic acid is COc1cc(C(C)(C)CC(=O)O)ccc1OC1CSC1.
What is the InChIKey of 3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-3-methylbutanoic acid?
The InChIKey is VRYNGVWGRXZCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-15(2,7-14(16)17)10-4-5-12(13(6-10)18-3)19-11-8-20-9-11/h4-6,11H,7-9H2,1-3H3,(H,16,17).
What are the key properties of 3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-3-methylbutanoic acid?
3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-3-methylbutanoic acid has a molecular weight of 296.39 g/mol, XLogP of 2.94, 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]-3-methylbutanoic acid is sourced from PubChem (CID 117477703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).