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

C16H22O4S — CID 117495420

IUPAC4-[2-methoxy-3-(thian-3-yloxy)phenyl]butanoic acid
SMILESCOc1c(CCCC(=O)O)cccc1OC1CCCSC1
InChIInChI=1S/C16H22O4S/c1-19-16-12(6-3-9-15(17)18)5-2-8-14(16)20-13-7-4-10-21-11-13/h2,5,8,13H,3-4,6-7,9-11H2,1H3,(H,17,18)
InChIKeyIPLDIASFZDIBBH-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.38
Rot. Bonds7

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

4-[2-methoxy-3-(thian-3-yloxy)phenyl]butanoic acid (PubChem CID 117495420) has the molecular formula C16H22O4S and a molecular weight of 310.42 g/mol. Its IUPAC name is 4-[2-methoxy-3-(thian-3-yloxy)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-methoxy-3-(thian-3-yloxy)phenyl]butanoic acid
PubChem CID117495420
Molecular FormulaC16H22O4S
Molecular Weight310.42 g/mol
Exact Mass310.12
IUPAC Name4-[2-methoxy-3-(thian-3-yloxy)phenyl]butanoic acid
SMILESCOc1c(CCCC(=O)O)cccc1OC1CCCSC1
InChIInChI=1S/C16H22O4S/c1-19-16-12(6-3-9-15(17)18)5-2-8-14(16)20-13-7-4-10-21-11-13/h2,5,8,13H,3-4,6-7,9-11H2,1H3,(H,17,18)
InChIKeyIPLDIASFZDIBBH-UHFFFAOYSA-N
XLogP3.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-methoxy-3-(thiolan-3-yloxy)phenyl]butanoic acid
CID 117477685
4-[2-methoxy-3-(oxan-3-yloxy)phenyl]butanoic acid
CID 117474860
3-[2-(thian-3-yloxy)phenyl]propanoic acid
CID 117420330
3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid
CID 117453883
O-[[2-methoxy-3-(thian-3-yloxy)phenyl]methyl]hydroxylamine
CID 117426921
4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride
CID 139764480
4-[4-(thian-3-yloxy)phenyl]butanoic acid
CID 117450374
2-[3-methoxy-2-(thiolan-3-yloxy)phenyl]acetic acid
CID 117424669
3-[2-(thian-3-yloxy)phenyl]propan-1-ol
CID 117384484
2-[[2-methoxy-3-(thiolan-3-yloxy)phenyl]methyl]piperidine
CID 117492500
1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propan-2-one
CID 117420326
3-[2-methoxy-3-(oxan-3-yloxy)phenyl]propan-1-amine
CID 117417565

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-3-(thian-3-yloxy)phenyl]butanoic acid?
The IUPAC name of 4-[2-methoxy-3-(thian-3-yloxy)phenyl]butanoic acid (CID 117495420) is 4-[2-methoxy-3-(thian-3-yloxy)phenyl]butanoic acid.
What is the SMILES notation for 4-[2-methoxy-3-(thian-3-yloxy)phenyl]butanoic acid?
The canonical SMILES for 4-[2-methoxy-3-(thian-3-yloxy)phenyl]butanoic acid is COc1c(CCCC(=O)O)cccc1OC1CCCSC1.
What is the InChIKey of 4-[2-methoxy-3-(thian-3-yloxy)phenyl]butanoic acid?
The InChIKey is IPLDIASFZDIBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-19-16-12(6-3-9-15(17)18)5-2-8-14(16)20-13-7-4-10-21-11-13/h2,5,8,13H,3-4,6-7,9-11H2,1H3,(H,17,18).
What are the key properties of 4-[2-methoxy-3-(thian-3-yloxy)phenyl]butanoic acid?
4-[2-methoxy-3-(thian-3-yloxy)phenyl]butanoic acid has a molecular weight of 310.42 g/mol, XLogP of 3.38, 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-(thian-3-yloxy)phenyl]butanoic acid is sourced from PubChem (CID 117495420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).