2-(1-oxaspiro[4.4]nonan-2-ylmethyl)thiolane-2-carboxylic acid

C14H22O3S — CID 102901904

IUPAC2-(1-oxaspiro[4.4]nonan-2-ylmethyl)thiolane-2-carboxylic acid
SMILESO=C(O)C1(CC2CCC3(CCCC3)O2)CCCS1
InChIInChI=1S/C14H22O3S/c15-12(16)14(7-3-9-18-14)10-11-4-8-13(17-11)5-1-2-6-13/h11H,1-10H2,(H,15,16)
InChIKeyZZSSPTIQRAWJNM-UHFFFAOYSA-N
MW270.39 g/mol
LogP3.22
Rot. Bonds3

About 2-(1-oxaspiro[4.4]nonan-2-ylmethyl)thiolane-2-carboxylic acid

2-(1-oxaspiro[4.4]nonan-2-ylmethyl)thiolane-2-carboxylic acid (PubChem CID 102901904) has the molecular formula C14H22O3S and a molecular weight of 270.39 g/mol. Its IUPAC name is 2-(1-oxaspiro[4.4]nonan-2-ylmethyl)thiolane-2-carboxylic acid.

Molecular Properties

Compound Name2-(1-oxaspiro[4.4]nonan-2-ylmethyl)thiolane-2-carboxylic acid
PubChem CID102901904
Molecular FormulaC14H22O3S
Molecular Weight270.39 g/mol
Exact Mass270.13
IUPAC Name2-(1-oxaspiro[4.4]nonan-2-ylmethyl)thiolane-2-carboxylic acid
SMILESO=C(O)C1(CC2CCC3(CCCC3)O2)CCCS1
InChIInChI=1S/C14H22O3S/c15-12(16)14(7-3-9-18-14)10-11-4-8-13(17-11)5-1-2-6-13/h11H,1-10H2,(H,15,16)
InChIKeyZZSSPTIQRAWJNM-UHFFFAOYSA-N
XLogP3.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5,5-dimethyloxolan-2-yl)methyl]thiolane-2-carboxylic acid
CID 116525032
3-(1-oxaspiro[4.5]decan-2-ylmethyl)bicyclo[3.1.0]hexane-3-carboxylic acid
CID 102899338
3-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 102899318
3-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid
CID 102901902
3-(1-oxaspiro[4.5]decan-2-ylmethyl)piperidine-3-carboxylic acid
CID 102899317
[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)cyclooctyl]methanamine
CID 102901881
[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)cyclohexyl]methanamine
CID 102900287
2-[[1-(bromomethyl)cyclopentyl]methyl]-1-oxaspiro[4.5]decane
CID 102902158
2-[[1-(bromomethyl)cyclohexyl]methyl]-1-oxaspiro[4.5]decane
CID 102902155
4,4-dimethyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)cyclohexan-1-amine
CID 102901930
2-(1-oxaspiro[4.5]decan-2-ylmethoxy)acetic acid
CID 102896245
(2R)-2-amino-3-(1-oxaspiro[4.5]decan-2-yl)propanoic acid
CID 106702778

Frequently Asked Questions

What is the IUPAC name of 2-(1-oxaspiro[4.4]nonan-2-ylmethyl)thiolane-2-carboxylic acid?
The IUPAC name of 2-(1-oxaspiro[4.4]nonan-2-ylmethyl)thiolane-2-carboxylic acid (CID 102901904) is 2-(1-oxaspiro[4.4]nonan-2-ylmethyl)thiolane-2-carboxylic acid.
What is the SMILES notation for 2-(1-oxaspiro[4.4]nonan-2-ylmethyl)thiolane-2-carboxylic acid?
The canonical SMILES for 2-(1-oxaspiro[4.4]nonan-2-ylmethyl)thiolane-2-carboxylic acid is O=C(O)C1(CC2CCC3(CCCC3)O2)CCCS1.
What is the InChIKey of 2-(1-oxaspiro[4.4]nonan-2-ylmethyl)thiolane-2-carboxylic acid?
The InChIKey is ZZSSPTIQRAWJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S/c15-12(16)14(7-3-9-18-14)10-11-4-8-13(17-11)5-1-2-6-13/h11H,1-10H2,(H,15,16).
What are the key properties of 2-(1-oxaspiro[4.4]nonan-2-ylmethyl)thiolane-2-carboxylic acid?
2-(1-oxaspiro[4.4]nonan-2-ylmethyl)thiolane-2-carboxylic acid has a molecular weight of 270.39 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxaspiro[4.4]nonan-2-ylmethyl)thiolane-2-carboxylic acid is sourced from PubChem (CID 102901904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).