3-(2,2-dimethylpropanoyloxy)thiolane-2-carboxylic acid

C10H16O4S — CID 18952882

IUPAC3-(2,2-dimethylpropanoyloxy)thiolane-2-carboxylic acid
SMILESCC(C)(C)C(=O)OC1CCSC1C(=O)O
InChIInChI=1S/C10H16O4S/c1-10(2,3)9(13)14-6-4-5-15-7(6)8(11)12/h6-7H,4-5H2,1-3H3,(H,11,12)
InChIKeyJWRRRFNNWFKRKB-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.53
Rot. Bonds2

About 3-(2,2-dimethylpropanoyloxy)thiolane-2-carboxylic acid

3-(2,2-dimethylpropanoyloxy)thiolane-2-carboxylic acid (PubChem CID 18952882) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyloxy)thiolane-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyloxy)thiolane-2-carboxylic acid
PubChem CID18952882
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Name3-(2,2-dimethylpropanoyloxy)thiolane-2-carboxylic acid
SMILESCC(C)(C)C(=O)OC1CCSC1C(=O)O
InChIInChI=1S/C10H16O4S/c1-10(2,3)9(13)14-6-4-5-15-7(6)8(11)12/h6-7H,4-5H2,1-3H3,(H,11,12)
InChIKeyJWRRRFNNWFKRKB-UHFFFAOYSA-N
XLogP1.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyloxy)thiolane-2-carboxylic acid?
The IUPAC name of 3-(2,2-dimethylpropanoyloxy)thiolane-2-carboxylic acid (CID 18952882) is 3-(2,2-dimethylpropanoyloxy)thiolane-2-carboxylic acid.
What is the SMILES notation for 3-(2,2-dimethylpropanoyloxy)thiolane-2-carboxylic acid?
The canonical SMILES for 3-(2,2-dimethylpropanoyloxy)thiolane-2-carboxylic acid is CC(C)(C)C(=O)OC1CCSC1C(=O)O.
What is the InChIKey of 3-(2,2-dimethylpropanoyloxy)thiolane-2-carboxylic acid?
The InChIKey is JWRRRFNNWFKRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S/c1-10(2,3)9(13)14-6-4-5-15-7(6)8(11)12/h6-7H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 3-(2,2-dimethylpropanoyloxy)thiolane-2-carboxylic acid?
3-(2,2-dimethylpropanoyloxy)thiolane-2-carboxylic acid has a molecular weight of 232.30 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoyloxy)thiolane-2-carboxylic acid is sourced from PubChem (CID 18952882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).