3-[2-(thian-3-yloxy)phenyl]propanoic acid

C14H18O3S — CID 117420330

IUPAC3-[2-(thian-3-yloxy)phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1OC1CCCSC1
InChIInChI=1S/C14H18O3S/c15-14(16)8-7-11-4-1-2-6-13(11)17-12-5-3-9-18-10-12/h1-2,4,6,12H,3,5,7-10H2,(H,15,16)
InChIKeyHPDRLISTTXKNOR-UHFFFAOYSA-N
MW266.36 g/mol
LogP2.98
Rot. Bonds5

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

3-[2-(thian-3-yloxy)phenyl]propanoic acid (PubChem CID 117420330) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 3-[2-(thian-3-yloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(thian-3-yloxy)phenyl]propanoic acid
PubChem CID117420330
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name3-[2-(thian-3-yloxy)phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1OC1CCCSC1
InChIInChI=1S/C14H18O3S/c15-14(16)8-7-11-4-1-2-6-13(11)17-12-5-3-9-18-10-12/h1-2,4,6,12H,3,5,7-10H2,(H,15,16)
InChIKeyHPDRLISTTXKNOR-UHFFFAOYSA-N
XLogP2.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(thian-3-yloxy)phenyl]propan-1-ol
CID 117384484
4-[2-methoxy-3-(thian-3-yloxy)phenyl]butanoic acid
CID 117495420
3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid
CID 117453883
3-[2-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid
CID 115005802
3-[2-(thiolan-3-yloxy)phenyl]propan-1-ol
CID 117349655
4-[4-(thian-3-yloxy)phenyl]butanoic acid
CID 117450374
4-[2-methoxy-3-(thiolan-3-yloxy)phenyl]butanoic acid
CID 117477685
3-[2-(thian-3-yloxy)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117490657
2-[2-(thian-3-yloxy)phenyl]piperidine
CID 117445019
4-[(2-cyclopentyloxyphenyl)methylamino]-5-phenylpentanoic acid
CID 122045704
2-[3-methoxy-2-(thiolan-3-yloxy)phenyl]acetic acid
CID 117424669
3-amino-3-[2-(thiolan-3-yloxy)phenyl]propanoic acid
CID 117421857

Frequently Asked Questions

What is the IUPAC name of 3-[2-(thian-3-yloxy)phenyl]propanoic acid?
The IUPAC name of 3-[2-(thian-3-yloxy)phenyl]propanoic acid (CID 117420330) is 3-[2-(thian-3-yloxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(thian-3-yloxy)phenyl]propanoic acid?
The canonical SMILES for 3-[2-(thian-3-yloxy)phenyl]propanoic acid is O=C(O)CCc1ccccc1OC1CCCSC1.
What is the InChIKey of 3-[2-(thian-3-yloxy)phenyl]propanoic acid?
The InChIKey is HPDRLISTTXKNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c15-14(16)8-7-11-4-1-2-6-13(11)17-12-5-3-9-18-10-12/h1-2,4,6,12H,3,5,7-10H2,(H,15,16).
What are the key properties of 3-[2-(thian-3-yloxy)phenyl]propanoic acid?
3-[2-(thian-3-yloxy)phenyl]propanoic acid has a molecular weight of 266.36 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(thian-3-yloxy)phenyl]propanoic acid is sourced from PubChem (CID 117420330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).