4-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)benzoic acid

C15H18O3S — CID 79904708

IUPAC4-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(SC2CCOC3(CCC3)C2)cc1
InChIInChI=1S/C15H18O3S/c16-14(17)11-2-4-12(5-3-11)19-13-6-9-18-15(10-13)7-1-8-15/h2-5,13H,1,6-10H2,(H,16,17)
InChIKeyNTMMSSYEYSWRQX-UHFFFAOYSA-N
MW278.37 g/mol
LogP3.58
Rot. Bonds3

About 4-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)benzoic acid

4-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)benzoic acid (PubChem CID 79904708) has the molecular formula C15H18O3S and a molecular weight of 278.37 g/mol. Its IUPAC name is 4-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name4-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)benzoic acid
PubChem CID79904708
Molecular FormulaC15H18O3S
Molecular Weight278.37 g/mol
Exact Mass278.10
IUPAC Name4-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(SC2CCOC3(CCC3)C2)cc1
InChIInChI=1S/C15H18O3S/c16-14(17)11-2-4-12(5-3-11)19-13-6-9-18-15(10-13)7-1-8-15/h2-5,13H,1,6-10H2,(H,16,17)
InChIKeyNTMMSSYEYSWRQX-UHFFFAOYSA-N
XLogP3.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)pyridine-4-carboxylic acid
CID 79904505
1-[4-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)phenyl]ethanamine
CID 79923080
1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)phenyl]ethanone
CID 79923079
4-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)phenol
CID 79911996
2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)pyridine-3-carboxylic acid
CID 79905271
4-bromo-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)benzoic acid
CID 115381992
4-(6-oxaspiro[4.5]decan-9-yloxy)benzoic acid
CID 79904986
3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)phenol
CID 104590105
(4-methylsulfanylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 115787795
2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline
CID 79906285
N-[[3-(6-oxaspiro[4.5]decan-9-ylsulfanyl)phenyl]methyl]ethanamine
CID 79906991
4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)thiophene-2-carboxylic acid
CID 79904240

Frequently Asked Questions

What is the IUPAC name of 4-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)benzoic acid?
The IUPAC name of 4-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)benzoic acid (CID 79904708) is 4-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)benzoic acid.
What is the SMILES notation for 4-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)benzoic acid?
The canonical SMILES for 4-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)benzoic acid is O=C(O)c1ccc(SC2CCOC3(CCC3)C2)cc1.
What is the InChIKey of 4-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)benzoic acid?
The InChIKey is NTMMSSYEYSWRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3S/c16-14(17)11-2-4-12(5-3-11)19-13-6-9-18-15(10-13)7-1-8-15/h2-5,13H,1,6-10H2,(H,16,17).
What are the key properties of 4-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)benzoic acid?
4-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)benzoic acid has a molecular weight of 278.37 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)benzoic acid is sourced from PubChem (CID 79904708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).