2-[(5,5-dimethyloxolan-2-yl)methyl]thiolane-2-carboxylic acid

C12H20O3S — CID 116525032

IUPAC2-[(5,5-dimethyloxolan-2-yl)methyl]thiolane-2-carboxylic acid
SMILESCC1(C)CCC(CC2(C(=O)O)CCCS2)O1
InChIInChI=1S/C12H20O3S/c1-11(2)6-4-9(15-11)8-12(10(13)14)5-3-7-16-12/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyGMGHQOMTESJXCV-UHFFFAOYSA-N
MW244.36 g/mol
LogP2.68
Rot. Bonds3

About 2-[(5,5-dimethyloxolan-2-yl)methyl]thiolane-2-carboxylic acid

2-[(5,5-dimethyloxolan-2-yl)methyl]thiolane-2-carboxylic acid (PubChem CID 116525032) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is 2-[(5,5-dimethyloxolan-2-yl)methyl]thiolane-2-carboxylic acid.

Molecular Properties

Compound Name2-[(5,5-dimethyloxolan-2-yl)methyl]thiolane-2-carboxylic acid
PubChem CID116525032
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Name2-[(5,5-dimethyloxolan-2-yl)methyl]thiolane-2-carboxylic acid
SMILESCC1(C)CCC(CC2(C(=O)O)CCCS2)O1
InChIInChI=1S/C12H20O3S/c1-11(2)6-4-9(15-11)8-12(10(13)14)5-3-7-16-12/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyGMGHQOMTESJXCV-UHFFFAOYSA-N
XLogP2.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-oxaspiro[4.4]nonan-2-ylmethyl)thiolane-2-carboxylic acid
CID 102901904
1-[(5,5-dimethyloxolan-2-yl)methyl]cyclobutane-1-carboxylic acid
CID 116522822
1-[(5,5-dimethyloxolan-2-yl)methylamino]cyclobutane-1-carboxylic acid
CID 116522769
2-[(5,5-dimethyloxolan-2-yl)methyl]-1,3-dihydroindene-2-carboxylic acid
CID 116525028
5-[[1-(bromomethyl)cyclobutyl]methyl]-2,2-dimethyloxolane
CID 116525208
[3-[(5,5-dimethyloxolan-2-yl)methyl]oxolan-3-yl]methanol
CID 116525124
2-(2-ethyl-2-hydroxybutyl)thiolane-2-carboxylic acid
CID 114497644
1-[(5,5-dimethyloxolan-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 116520999
2-[(2,6-dimethylphenyl)methyl]thiolane-2-carboxylic acid
CID 83174391
2-(4-methylpentyl)thiolane-2-carboxylic acid
CID 83173219
1-(5,5-dimethyloxolan-2-yl)pentan-3-one
CID 116522536
1-[(5,5-dimethyloxolan-2-yl)methyl]-4-(methylamino)cyclohexan-1-ol
CID 116525051

Frequently Asked Questions

What is the IUPAC name of 2-[(5,5-dimethyloxolan-2-yl)methyl]thiolane-2-carboxylic acid?
The IUPAC name of 2-[(5,5-dimethyloxolan-2-yl)methyl]thiolane-2-carboxylic acid (CID 116525032) is 2-[(5,5-dimethyloxolan-2-yl)methyl]thiolane-2-carboxylic acid.
What is the SMILES notation for 2-[(5,5-dimethyloxolan-2-yl)methyl]thiolane-2-carboxylic acid?
The canonical SMILES for 2-[(5,5-dimethyloxolan-2-yl)methyl]thiolane-2-carboxylic acid is CC1(C)CCC(CC2(C(=O)O)CCCS2)O1.
What is the InChIKey of 2-[(5,5-dimethyloxolan-2-yl)methyl]thiolane-2-carboxylic acid?
The InChIKey is GMGHQOMTESJXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S/c1-11(2)6-4-9(15-11)8-12(10(13)14)5-3-7-16-12/h9H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 2-[(5,5-dimethyloxolan-2-yl)methyl]thiolane-2-carboxylic acid?
2-[(5,5-dimethyloxolan-2-yl)methyl]thiolane-2-carboxylic acid has a molecular weight of 244.36 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5-dimethyloxolan-2-yl)methyl]thiolane-2-carboxylic acid is sourced from PubChem (CID 116525032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).