2-[3-methoxy-2-(thiolan-3-yloxy)phenyl]acetic acid

C13H16O4S — CID 117424669

IUPAC2-[3-methoxy-2-(thiolan-3-yloxy)phenyl]acetic acid
SMILESCOc1cccc(CC(=O)O)c1OC1CCSC1
InChIInChI=1S/C13H16O4S/c1-16-11-4-2-3-9(7-12(14)15)13(11)17-10-5-6-18-8-10/h2-4,10H,5-8H2,1H3,(H,14,15)
InChIKeyCVVOTRNNBZQOMB-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.21
Rot. Bonds5

About 2-[3-methoxy-2-(thiolan-3-yloxy)phenyl]acetic acid

2-[3-methoxy-2-(thiolan-3-yloxy)phenyl]acetic acid (PubChem CID 117424669) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 2-[3-methoxy-2-(thiolan-3-yloxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-methoxy-2-(thiolan-3-yloxy)phenyl]acetic acid
PubChem CID117424669
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name2-[3-methoxy-2-(thiolan-3-yloxy)phenyl]acetic acid
SMILESCOc1cccc(CC(=O)O)c1OC1CCSC1
InChIInChI=1S/C13H16O4S/c1-16-11-4-2-3-9(7-12(14)15)13(11)17-10-5-6-18-8-10/h2-4,10H,5-8H2,1H3,(H,14,15)
InChIKeyCVVOTRNNBZQOMB-UHFFFAOYSA-N
XLogP2.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-methoxy-2-(thian-4-yloxy)phenyl]acetic acid
CID 117453873
1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propan-2-one
CID 117420326
3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid
CID 117453883
1-[[3-methoxy-2-(thiolan-3-yloxy)phenyl]methyl]cyclopropan-1-amine
CID 117448469
3-amino-3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid
CID 117478973
4-[2-methoxy-3-(thiolan-3-yloxy)phenyl]butanoic acid
CID 117477685
2-amino-1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]ethanol
CID 117426819
4-[2-methoxy-3-(thian-3-yloxy)phenyl]butanoic acid
CID 117495420
3-[3-methoxy-2-(thian-4-yloxy)phenyl]propan-1-amine
CID 117451966
1-[3-methoxy-2-(thian-3-yloxy)phenyl]-2-(methylamino)ethanone
CID 117476144
1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]cyclobutan-1-amine
CID 117448431
2-cyclopentyloxy-1-ethyl-3-methoxybenzene
CID 90711986

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-2-(thiolan-3-yloxy)phenyl]acetic acid?
The IUPAC name of 2-[3-methoxy-2-(thiolan-3-yloxy)phenyl]acetic acid (CID 117424669) is 2-[3-methoxy-2-(thiolan-3-yloxy)phenyl]acetic acid.
What is the SMILES notation for 2-[3-methoxy-2-(thiolan-3-yloxy)phenyl]acetic acid?
The canonical SMILES for 2-[3-methoxy-2-(thiolan-3-yloxy)phenyl]acetic acid is COc1cccc(CC(=O)O)c1OC1CCSC1.
What is the InChIKey of 2-[3-methoxy-2-(thiolan-3-yloxy)phenyl]acetic acid?
The InChIKey is CVVOTRNNBZQOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-16-11-4-2-3-9(7-12(14)15)13(11)17-10-5-6-18-8-10/h2-4,10H,5-8H2,1H3,(H,14,15).
What are the key properties of 2-[3-methoxy-2-(thiolan-3-yloxy)phenyl]acetic acid?
2-[3-methoxy-2-(thiolan-3-yloxy)phenyl]acetic acid has a molecular weight of 268.33 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-2-(thiolan-3-yloxy)phenyl]acetic acid is sourced from PubChem (CID 117424669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).