2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid

C15H18O4S — CID 79904501

IUPAC2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid
SMILESO=C(O)c1ccccc1OC1CCOC2(CCSC2)C1
InChIInChI=1S/C15H18O4S/c16-14(17)12-3-1-2-4-13(12)19-11-5-7-18-15(9-11)6-8-20-10-15/h1-4,11H,5-10H2,(H,16,17)
InChIKeyPQJYGSQWPYYCHB-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.82
Rot. Bonds3

About 2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid

2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid (PubChem CID 79904501) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is 2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid.

Molecular Properties

Compound Name2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid
PubChem CID79904501
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Name2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid
SMILESO=C(O)c1ccccc1OC1CCOC2(CCSC2)C1
InChIInChI=1S/C15H18O4S/c16-14(17)12-3-1-2-4-13(12)19-11-5-7-18-15(9-11)6-8-20-10-15/h1-4,11H,5-10H2,(H,16,17)
InChIKeyPQJYGSQWPYYCHB-UHFFFAOYSA-N
XLogP2.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)pyridine-4-carboxylic acid
CID 81445379
4-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid
CID 79898978
5-fluoro-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoic acid
CID 115297905
9-(2,4-dimethylphenoxy)-6-oxa-2-thiaspiro[4.5]decane
CID 79924175
5-bromo-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoic acid
CID 79905392
[5-chloro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)phenyl]methanol
CID 79893844
9-(4-methylphenoxy)-6-oxa-2-thiaspiro[4.5]decane
CID 79923057
1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)phenyl]propan-2-one
CID 115495256
9-(2-bromo-4-methoxyphenoxy)-6-oxa-2-thiaspiro[4.5]decane
CID 104707464
6-oxa-2-thiaspiro[4.5]decan-9-yl-(1-phenylcyclopropyl)methanone
CID 79908896
4-chloro-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid
CID 79898959
9-(4-tert-butylphenoxy)-6-oxa-2-thiaspiro[4.5]decane
CID 79907628

Frequently Asked Questions

What is the IUPAC name of 2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid?
The IUPAC name of 2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid (CID 79904501) is 2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid.
What is the SMILES notation for 2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid?
The canonical SMILES for 2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid is O=C(O)c1ccccc1OC1CCOC2(CCSC2)C1.
What is the InChIKey of 2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid?
The InChIKey is PQJYGSQWPYYCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4S/c16-14(17)12-3-1-2-4-13(12)19-11-5-7-18-15(9-11)6-8-20-10-15/h1-4,11H,5-10H2,(H,16,17).
What are the key properties of 2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid?
2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid has a molecular weight of 294.37 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid is sourced from PubChem (CID 79904501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).