3-methyl-3-[4-(thietan-3-yloxy)phenyl]butanoic acid

C14H18O3S — CID 117420210

IUPAC3-methyl-3-[4-(thietan-3-yloxy)phenyl]butanoic acid
SMILESCC(C)(CC(=O)O)c1ccc(OC2CSC2)cc1
InChIInChI=1S/C14H18O3S/c1-14(2,7-13(15)16)10-3-5-11(6-4-10)17-12-8-18-9-12/h3-6,12H,7-9H2,1-2H3,(H,15,16)
InChIKeyWCXRXNPVJYNZMM-UHFFFAOYSA-N
MW266.36 g/mol
LogP2.93
Rot. Bonds5

About 3-methyl-3-[4-(thietan-3-yloxy)phenyl]butanoic acid

3-methyl-3-[4-(thietan-3-yloxy)phenyl]butanoic acid (PubChem CID 117420210) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 3-methyl-3-[4-(thietan-3-yloxy)phenyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[4-(thietan-3-yloxy)phenyl]butanoic acid
PubChem CID117420210
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name3-methyl-3-[4-(thietan-3-yloxy)phenyl]butanoic acid
SMILESCC(C)(CC(=O)O)c1ccc(OC2CSC2)cc1
InChIInChI=1S/C14H18O3S/c1-14(2,7-13(15)16)10-3-5-11(6-4-10)17-12-8-18-9-12/h3-6,12H,7-9H2,1-2H3,(H,15,16)
InChIKeyWCXRXNPVJYNZMM-UHFFFAOYSA-N
XLogP2.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-3-methylbutanoic acid
CID 117480899
3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-3-methylbutanoic acid
CID 117477703
3-methyl-3-[4-(1-methylpiperidin-3-yl)oxyphenyl]butanoic acid
CID 117470826
3-[3-methoxy-4-(thiolan-3-yloxy)phenyl]-3-methylbutanoic acid
CID 117495401
3-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methylbutanoic acid
CID 97036311
3-(4-cyclopentylphenyl)-3-methylbutanoic acid
CID 117368480
3-(3-cyclobutyloxy-4-methoxyphenyl)-3-methylbutanoic acid
CID 117446285
2-benzyl-2,3-diphenyl-N-[4-(thietan-3-yloxy)phenyl]propanamide
CID 100782858
3-(4-cyclopentyloxy-3-methoxyphenyl)-3-methylbutanoic acid
CID 117472193
3-[4-(2-hydroxyethyl)phenyl]-3-methylbutanoic acid
CID 115112927
3-(4-cyanophenyl)-3-methylbutanoic acid
CID 71620536
1-[4-(thietan-3-yloxy)phenyl]cyclobutane-1-carboxylic acid
CID 117415527

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[4-(thietan-3-yloxy)phenyl]butanoic acid?
The IUPAC name of 3-methyl-3-[4-(thietan-3-yloxy)phenyl]butanoic acid (CID 117420210) is 3-methyl-3-[4-(thietan-3-yloxy)phenyl]butanoic acid.
What is the SMILES notation for 3-methyl-3-[4-(thietan-3-yloxy)phenyl]butanoic acid?
The canonical SMILES for 3-methyl-3-[4-(thietan-3-yloxy)phenyl]butanoic acid is CC(C)(CC(=O)O)c1ccc(OC2CSC2)cc1.
What is the InChIKey of 3-methyl-3-[4-(thietan-3-yloxy)phenyl]butanoic acid?
The InChIKey is WCXRXNPVJYNZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-14(2,7-13(15)16)10-3-5-11(6-4-10)17-12-8-18-9-12/h3-6,12H,7-9H2,1-2H3,(H,15,16).
What are the key properties of 3-methyl-3-[4-(thietan-3-yloxy)phenyl]butanoic acid?
3-methyl-3-[4-(thietan-3-yloxy)phenyl]butanoic acid has a molecular weight of 266.36 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[4-(thietan-3-yloxy)phenyl]butanoic acid is sourced from PubChem (CID 117420210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).