2-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)benzoic acid

C17H22O3S — CID 102896253

IUPAC2-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)benzoic acid
SMILESO=C(O)c1ccccc1SCC1CCC2(CCCCC2)O1
InChIInChI=1S/C17H22O3S/c18-16(19)14-6-2-3-7-15(14)21-12-13-8-11-17(20-13)9-4-1-5-10-17/h2-3,6-7,13H,1,4-5,8-12H2,(H,18,19)
InChIKeyODQBYRUXVAKICB-UHFFFAOYSA-N
MW306.43 g/mol
LogP4.36
Rot. Bonds4

About 2-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)benzoic acid

2-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)benzoic acid (PubChem CID 102896253) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is 2-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)benzoic acid
PubChem CID102896253
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Name2-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)benzoic acid
SMILESO=C(O)c1ccccc1SCC1CCC2(CCCCC2)O1
InChIInChI=1S/C17H22O3S/c18-16(19)14-6-2-3-7-15(14)21-12-13-8-11-17(20-13)9-4-1-5-10-17/h2-3,6-7,13H,1,4-5,8-12H2,(H,18,19)
InChIKeyODQBYRUXVAKICB-UHFFFAOYSA-N
XLogP4.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)benzoic acid
CID 102896294
2-(1-oxaspiro[4.5]decan-2-ylmethoxy)benzoic acid
CID 102896209
3-(1-oxaspiro[4.5]decan-2-yl)-1-phenylpropan-1-one
CID 102898916
5-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)aniline
CID 102898380
4-fluoro-2-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)aniline
CID 102898429
1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]ethanamine
CID 102901168
3-fluoro-4-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)aniline
CID 102898379
2-methyl-3-(1-oxaspiro[4.4]nonan-2-yl)-1-phenylpropan-1-one
CID 102898959
2-[(4-methylmorpholin-2-yl)methylsulfanyl]benzoic acid
CID 79165122
3-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)butanoic acid
CID 102896298
4-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)-1,3-thiazole-5-carboxylic acid
CID 102896273
2-(3-methylphenyl)-3-(1-oxaspiro[4.4]nonan-2-yl)propanoic acid
CID 102899325

Frequently Asked Questions

What is the IUPAC name of 2-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)benzoic acid?
The IUPAC name of 2-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)benzoic acid (CID 102896253) is 2-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)benzoic acid.
What is the SMILES notation for 2-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)benzoic acid?
The canonical SMILES for 2-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)benzoic acid is O=C(O)c1ccccc1SCC1CCC2(CCCCC2)O1.
What is the InChIKey of 2-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)benzoic acid?
The InChIKey is ODQBYRUXVAKICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3S/c18-16(19)14-6-2-3-7-15(14)21-12-13-8-11-17(20-13)9-4-1-5-10-17/h2-3,6-7,13H,1,4-5,8-12H2,(H,18,19).
What are the key properties of 2-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)benzoic acid?
2-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)benzoic acid has a molecular weight of 306.43 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)benzoic acid is sourced from PubChem (CID 102896253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).