2-methyl-5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)benzoic acid

C17H22O3S — CID 102896294

IUPAC2-methyl-5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)benzoic acid
SMILESCc1ccc(SCC2CCC3(CCCC3)O2)cc1C(=O)O
InChIInChI=1S/C17H22O3S/c1-12-4-5-14(10-15(12)16(18)19)21-11-13-6-9-17(20-13)7-2-3-8-17/h4-5,10,13H,2-3,6-9,11H2,1H3,(H,18,19)
InChIKeyUEWLXCREFQKTAR-UHFFFAOYSA-N
MW306.43 g/mol
LogP4.28
Rot. Bonds4

About 2-methyl-5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)benzoic acid

2-methyl-5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)benzoic acid (PubChem CID 102896294) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is 2-methyl-5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-methyl-5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)benzoic acid
PubChem CID102896294
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Name2-methyl-5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)benzoic acid
SMILESCc1ccc(SCC2CCC3(CCCC3)O2)cc1C(=O)O
InChIInChI=1S/C17H22O3S/c1-12-4-5-14(10-15(12)16(18)19)21-11-13-6-9-17(20-13)7-2-3-8-17/h4-5,10,13H,2-3,6-9,11H2,1H3,(H,18,19)
InChIKeyUEWLXCREFQKTAR-UHFFFAOYSA-N
XLogP4.28
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 ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)benzoic acid
CID 102896253
2-methyl-5-[(5-oxopyrrolidin-2-yl)methylsulfanyl]benzoic acid
CID 107529025
2-methyl-5-[(2-oxo-1,3-oxazolidin-5-yl)methylsulfanyl]benzoic acid
CID 113371753
1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]ethanamine
CID 102901168
5-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
CID 102896216
5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
CID 102898225
N-methyl-1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]methanamine
CID 102901176
4-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)-1,3-thiazole-5-carboxylic acid
CID 102896273
3-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)butanoic acid
CID 102896298
3-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazole-4-carboxylic acid
CID 102898704
2-(3-methylphenyl)-3-(1-oxaspiro[4.4]nonan-2-yl)propanoic acid
CID 102899325
5-chloro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
CID 102896214

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)benzoic acid?
The IUPAC name of 2-methyl-5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)benzoic acid (CID 102896294) is 2-methyl-5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)benzoic acid.
What is the SMILES notation for 2-methyl-5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)benzoic acid?
The canonical SMILES for 2-methyl-5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)benzoic acid is Cc1ccc(SCC2CCC3(CCCC3)O2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)benzoic acid?
The InChIKey is UEWLXCREFQKTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3S/c1-12-4-5-14(10-15(12)16(18)19)21-11-13-6-9-17(20-13)7-2-3-8-17/h4-5,10,13H,2-3,6-9,11H2,1H3,(H,18,19).
What are the key properties of 2-methyl-5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)benzoic acid?
2-methyl-5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)benzoic acid has a molecular weight of 306.43 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)benzoic acid is sourced from PubChem (CID 102896294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).