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

C14H18O4S — CID 117453873

IUPAC2-[3-methoxy-2-(thian-4-yloxy)phenyl]acetic acid
SMILESCOc1cccc(CC(=O)O)c1OC1CCSCC1
InChIInChI=1S/C14H18O4S/c1-17-12-4-2-3-10(9-13(15)16)14(12)18-11-5-7-19-8-6-11/h2-4,11H,5-9H2,1H3,(H,15,16)
InChIKeyQGDKHZQEJYOTFH-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.60
Rot. Bonds5

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

2-[3-methoxy-2-(thian-4-yloxy)phenyl]acetic acid (PubChem CID 117453873) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-[3-methoxy-2-(thian-4-yloxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-methoxy-2-(thian-4-yloxy)phenyl]acetic acid
PubChem CID117453873
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name2-[3-methoxy-2-(thian-4-yloxy)phenyl]acetic acid
SMILESCOc1cccc(CC(=O)O)c1OC1CCSCC1
InChIInChI=1S/C14H18O4S/c1-17-12-4-2-3-10(9-13(15)16)14(12)18-11-5-7-19-8-6-11/h2-4,11H,5-9H2,1H3,(H,15,16)
InChIKeyQGDKHZQEJYOTFH-UHFFFAOYSA-N
XLogP2.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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
3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid
CID 117453883
3-[3-methoxy-2-(thian-4-yloxy)phenyl]propan-1-amine
CID 117451966
1-[[3-methoxy-2-(thiolan-3-yloxy)phenyl]methyl]cyclopropan-1-amine
CID 117448469
2-cyclopentyloxy-1-ethyl-3-methoxybenzene
CID 90711986
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
3-[3-methoxy-2-(thian-4-yloxy)phenyl]butanal
CID 117475105
1-[2-methoxy-3-(thian-4-yloxy)phenyl]cyclopropane-1-carboxylic acid
CID 117493421
3-cyclopropyl-3-(2-cyclopropyloxy-3-methoxyphenyl)propanoic acid
CID 117442474
(2-cyclopentyloxy-3-methoxyphenyl)methanamine
CID 43471488

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-2-(thian-4-yloxy)phenyl]acetic acid?
The IUPAC name of 2-[3-methoxy-2-(thian-4-yloxy)phenyl]acetic acid (CID 117453873) is 2-[3-methoxy-2-(thian-4-yloxy)phenyl]acetic acid.
What is the SMILES notation for 2-[3-methoxy-2-(thian-4-yloxy)phenyl]acetic acid?
The canonical SMILES for 2-[3-methoxy-2-(thian-4-yloxy)phenyl]acetic acid is COc1cccc(CC(=O)O)c1OC1CCSCC1.
What is the InChIKey of 2-[3-methoxy-2-(thian-4-yloxy)phenyl]acetic acid?
The InChIKey is QGDKHZQEJYOTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-17-12-4-2-3-10(9-13(15)16)14(12)18-11-5-7-19-8-6-11/h2-4,11H,5-9H2,1H3,(H,15,16).
What are the key properties of 2-[3-methoxy-2-(thian-4-yloxy)phenyl]acetic acid?
2-[3-methoxy-2-(thian-4-yloxy)phenyl]acetic acid has a molecular weight of 282.36 g/mol, XLogP of 2.60, 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-(thian-4-yloxy)phenyl]acetic acid is sourced from PubChem (CID 117453873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).