3-methoxy-4-(thian-4-yloxy)benzoic acid

C13H16O4S — CID 117424675

IUPAC3-methoxy-4-(thian-4-yloxy)benzoic acid
SMILESCOc1cc(C(=O)O)ccc1OC1CCSCC1
InChIInChI=1S/C13H16O4S/c1-16-12-8-9(13(14)15)2-3-11(12)17-10-4-6-18-7-5-10/h2-3,8,10H,4-7H2,1H3,(H,14,15)
InChIKeyPODJAYJTEKFMQX-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.67
Rot. Bonds4

About 3-methoxy-4-(thian-4-yloxy)benzoic acid

3-methoxy-4-(thian-4-yloxy)benzoic acid (PubChem CID 117424675) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 3-methoxy-4-(thian-4-yloxy)benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-(thian-4-yloxy)benzoic acid
PubChem CID117424675
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name3-methoxy-4-(thian-4-yloxy)benzoic acid
SMILESCOc1cc(C(=O)O)ccc1OC1CCSCC1
InChIInChI=1S/C13H16O4S/c1-16-12-8-9(13(14)15)2-3-11(12)17-10-4-6-18-7-5-10/h2-3,8,10H,4-7H2,1H3,(H,14,15)
InChIKeyPODJAYJTEKFMQX-UHFFFAOYSA-N
XLogP2.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-4-(oxan-4-yloxy)benzoic acid
CID 63935592
4-(1,1-dioxothiolan-3-yl)oxy-3-methoxybenzoic acid
CID 54914913
4-methoxy-3-piperidin-4-yloxybenzoic acid
CID 117053793
2-(4-cyclopentyloxy-3-methoxyphenyl)-2-oxoacetic acid
CID 117414713
[3-methoxy-4-(thian-4-yloxy)phenyl]methanol
CID 117389372
1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]ethanone
CID 115005229
2-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-2-oxoacetic acid
CID 117473278
3,4-dimethoxybenzoic acid;methanol
CID 144580050
4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)oxybenzoic acid
CID 117053796
ethane;methyl 4-cyclopentyloxy-3-methoxybenzoate
CID 144796199
3-(1,1-dioxothietan-3-yl)oxy-4-methoxybenzoic acid
CID 117433322
3-(1,1-dioxothiolan-3-yl)oxy-4-methoxybenzoic acid
CID 54914559

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(thian-4-yloxy)benzoic acid?
The IUPAC name of 3-methoxy-4-(thian-4-yloxy)benzoic acid (CID 117424675) is 3-methoxy-4-(thian-4-yloxy)benzoic acid.
What is the SMILES notation for 3-methoxy-4-(thian-4-yloxy)benzoic acid?
The canonical SMILES for 3-methoxy-4-(thian-4-yloxy)benzoic acid is COc1cc(C(=O)O)ccc1OC1CCSCC1.
What is the InChIKey of 3-methoxy-4-(thian-4-yloxy)benzoic acid?
The InChIKey is PODJAYJTEKFMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-16-12-8-9(13(14)15)2-3-11(12)17-10-4-6-18-7-5-10/h2-3,8,10H,4-7H2,1H3,(H,14,15).
What are the key properties of 3-methoxy-4-(thian-4-yloxy)benzoic acid?
3-methoxy-4-(thian-4-yloxy)benzoic acid has a molecular weight of 268.33 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(thian-4-yloxy)benzoic acid is sourced from PubChem (CID 117424675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).