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

C16H22O4S — CID 117495401

IUPAC3-[3-methoxy-4-(thiolan-3-yloxy)phenyl]-3-methylbutanoic acid
SMILESCOc1cc(C(C)(C)CC(=O)O)ccc1OC1CCSC1
InChIInChI=1S/C16H22O4S/c1-16(2,9-15(17)18)11-4-5-13(14(8-11)19-3)20-12-6-7-21-10-12/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,17,18)
InChIKeyKEOMTAOICOXEAZ-UHFFFAOYSA-N
MW310.41 g/mol
LogP3.33
Rot. Bonds6

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

3-[3-methoxy-4-(thiolan-3-yloxy)phenyl]-3-methylbutanoic acid (PubChem CID 117495401) has the molecular formula C16H22O4S and a molecular weight of 310.41 g/mol. Its IUPAC name is 3-[3-methoxy-4-(thiolan-3-yloxy)phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[3-methoxy-4-(thiolan-3-yloxy)phenyl]-3-methylbutanoic acid
PubChem CID117495401
Molecular FormulaC16H22O4S
Molecular Weight310.41 g/mol
Exact Mass310.12
IUPAC Name3-[3-methoxy-4-(thiolan-3-yloxy)phenyl]-3-methylbutanoic acid
SMILESCOc1cc(C(C)(C)CC(=O)O)ccc1OC1CCSC1
InChIInChI=1S/C16H22O4S/c1-16(2,9-15(17)18)11-4-5-13(14(8-11)19-3)20-12-6-7-21-10-12/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,17,18)
InChIKeyKEOMTAOICOXEAZ-UHFFFAOYSA-N
XLogP3.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-3-methylbutanoic acid
CID 117477703
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
4-amino-4-[3-methoxy-4-(thiolan-3-yloxy)phenyl]butanoic acid
CID 117496275
3-methoxy-4-(thian-4-yloxy)benzoic acid
CID 117424675
3-methyl-3-[4-(thietan-3-yloxy)phenyl]butanoic acid
CID 117420210
1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]ethanone
CID 115005229
2-[4-methoxy-3-(thian-3-yloxy)phenyl]propan-2-amine
CID 117451953
O-[[3-methoxy-4-(thiolan-3-yloxy)phenyl]methyl]hydroxylamine
CID 117391644
3-amino-3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanoic acid
CID 117496281
2-[3-methoxy-2-(thiolan-3-yloxy)phenyl]acetic acid
CID 117424669

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(thiolan-3-yloxy)phenyl]-3-methylbutanoic acid?
The IUPAC name of 3-[3-methoxy-4-(thiolan-3-yloxy)phenyl]-3-methylbutanoic acid (CID 117495401) is 3-[3-methoxy-4-(thiolan-3-yloxy)phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[3-methoxy-4-(thiolan-3-yloxy)phenyl]-3-methylbutanoic acid?
The canonical SMILES for 3-[3-methoxy-4-(thiolan-3-yloxy)phenyl]-3-methylbutanoic acid is COc1cc(C(C)(C)CC(=O)O)ccc1OC1CCSC1.
What is the InChIKey of 3-[3-methoxy-4-(thiolan-3-yloxy)phenyl]-3-methylbutanoic acid?
The InChIKey is KEOMTAOICOXEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-16(2,9-15(17)18)11-4-5-13(14(8-11)19-3)20-12-6-7-21-10-12/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,17,18).
What are the key properties of 3-[3-methoxy-4-(thiolan-3-yloxy)phenyl]-3-methylbutanoic acid?
3-[3-methoxy-4-(thiolan-3-yloxy)phenyl]-3-methylbutanoic acid has a molecular weight of 310.41 g/mol, XLogP of 3.33, 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-(thiolan-3-yloxy)phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 117495401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).