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

C14H18O4S — CID 117453883

IUPAC3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid
SMILESCOc1cccc(CCC(=O)O)c1OC1CCSC1
InChIInChI=1S/C14H18O4S/c1-17-12-4-2-3-10(5-6-13(15)16)14(12)18-11-7-8-19-9-11/h2-4,11H,5-9H2,1H3,(H,15,16)
InChIKeyCABAFZLTCKOTHJ-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.60
Rot. Bonds6

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

3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid (PubChem CID 117453883) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid
PubChem CID117453883
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid
SMILESCOc1cccc(CCC(=O)O)c1OC1CCSC1
InChIInChI=1S/C14H18O4S/c1-17-12-4-2-3-10(5-6-13(15)16)14(12)18-11-7-8-19-9-11/h2-4,11H,5-9H2,1H3,(H,15,16)
InChIKeyCABAFZLTCKOTHJ-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-methoxy-2-(thiolan-3-yloxy)phenyl]acetic acid
CID 117424669
1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propan-2-one
CID 117420326
4-[2-methoxy-3-(thiolan-3-yloxy)phenyl]butanoic acid
CID 117477685
2-[3-methoxy-2-(thian-4-yloxy)phenyl]acetic acid
CID 117453873
4-[2-methoxy-3-(thian-3-yloxy)phenyl]butanoic acid
CID 117495420
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
3-[2-(thian-3-yloxy)phenyl]propanoic acid
CID 117420330
3-[3-methoxy-2-(thian-4-yloxy)phenyl]propan-1-amine
CID 117451966
2-amino-1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]ethanol
CID 117426819
1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]cyclobutan-1-amine
CID 117448431
4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride
CID 139764480

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid?
The IUPAC name of 3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid (CID 117453883) is 3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid?
The canonical SMILES for 3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid is COc1cccc(CCC(=O)O)c1OC1CCSC1.
What is the InChIKey of 3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid?
The InChIKey is CABAFZLTCKOTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-17-12-4-2-3-10(5-6-13(15)16)14(12)18-11-7-8-19-9-11/h2-4,11H,5-9H2,1H3,(H,15,16).
What are the key properties of 3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid?
3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid has a molecular weight of 282.36 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid is sourced from PubChem (CID 117453883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).