4-[2-methoxy-3-(thiolan-3-yloxy)phenyl]butanoic acid

C15H20O4S — CID 117477685

IUPAC4-[2-methoxy-3-(thiolan-3-yloxy)phenyl]butanoic acid
SMILESCOc1c(CCCC(=O)O)cccc1OC1CCSC1
InChIInChI=1S/C15H20O4S/c1-18-15-11(5-3-7-14(16)17)4-2-6-13(15)19-12-8-9-20-10-12/h2,4,6,12H,3,5,7-10H2,1H3,(H,16,17)
InChIKeyZCBQOQOTMQFZHP-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.99
Rot. Bonds7

About 4-[2-methoxy-3-(thiolan-3-yloxy)phenyl]butanoic acid

4-[2-methoxy-3-(thiolan-3-yloxy)phenyl]butanoic acid (PubChem CID 117477685) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is 4-[2-methoxy-3-(thiolan-3-yloxy)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-methoxy-3-(thiolan-3-yloxy)phenyl]butanoic acid
PubChem CID117477685
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name4-[2-methoxy-3-(thiolan-3-yloxy)phenyl]butanoic acid
SMILESCOc1c(CCCC(=O)O)cccc1OC1CCSC1
InChIInChI=1S/C15H20O4S/c1-18-15-11(5-3-7-14(16)17)4-2-6-13(15)19-12-8-9-20-10-12/h2,4,6,12H,3,5,7-10H2,1H3,(H,16,17)
InChIKeyZCBQOQOTMQFZHP-UHFFFAOYSA-N
XLogP2.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-methoxy-3-(thian-3-yloxy)phenyl]butanoic acid
CID 117495420
3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid
CID 117453883
4-[2-methoxy-3-(oxan-3-yloxy)phenyl]butanoic acid
CID 117474860
2-[3-methoxy-2-(thiolan-3-yloxy)phenyl]acetic acid
CID 117424669
4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride
CID 139764480
1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propan-2-one
CID 117420326
2-[[2-methoxy-3-(thiolan-3-yloxy)phenyl]methyl]piperidine
CID 117492500
3-[2-(thian-3-yloxy)phenyl]propanoic acid
CID 117420330
2-[3-methoxy-2-(thian-4-yloxy)phenyl]acetic acid
CID 117453873
3-[2-(thiolan-3-yloxy)phenyl]propan-1-ol
CID 117349655
O-[[2-methoxy-3-(thian-3-yloxy)phenyl]methyl]hydroxylamine
CID 117426921
3-amino-3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid
CID 117478973

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-3-(thiolan-3-yloxy)phenyl]butanoic acid?
The IUPAC name of 4-[2-methoxy-3-(thiolan-3-yloxy)phenyl]butanoic acid (CID 117477685) is 4-[2-methoxy-3-(thiolan-3-yloxy)phenyl]butanoic acid.
What is the SMILES notation for 4-[2-methoxy-3-(thiolan-3-yloxy)phenyl]butanoic acid?
The canonical SMILES for 4-[2-methoxy-3-(thiolan-3-yloxy)phenyl]butanoic acid is COc1c(CCCC(=O)O)cccc1OC1CCSC1.
What is the InChIKey of 4-[2-methoxy-3-(thiolan-3-yloxy)phenyl]butanoic acid?
The InChIKey is ZCBQOQOTMQFZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-18-15-11(5-3-7-14(16)17)4-2-6-13(15)19-12-8-9-20-10-12/h2,4,6,12H,3,5,7-10H2,1H3,(H,16,17).
What are the key properties of 4-[2-methoxy-3-(thiolan-3-yloxy)phenyl]butanoic acid?
4-[2-methoxy-3-(thiolan-3-yloxy)phenyl]butanoic acid has a molecular weight of 296.39 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-3-(thiolan-3-yloxy)phenyl]butanoic acid is sourced from PubChem (CID 117477685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).