3-(2-methylpentanoyloxy)thiolane-2-carboxylic acid

C11H18O4S — CID 18952920

IUPAC3-(2-methylpentanoyloxy)thiolane-2-carboxylic acid
SMILESCCCC(C)C(=O)OC1CCSC1C(=O)O
InChIInChI=1S/C11H18O4S/c1-3-4-7(2)11(14)15-8-5-6-16-9(8)10(12)13/h7-9H,3-6H2,1-2H3,(H,12,13)
InChIKeyKLMTVYXFUHNHBI-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.92
Rot. Bonds5

About 3-(2-methylpentanoyloxy)thiolane-2-carboxylic acid

3-(2-methylpentanoyloxy)thiolane-2-carboxylic acid (PubChem CID 18952920) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is 3-(2-methylpentanoyloxy)thiolane-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylpentanoyloxy)thiolane-2-carboxylic acid
PubChem CID18952920
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Name3-(2-methylpentanoyloxy)thiolane-2-carboxylic acid
SMILESCCCC(C)C(=O)OC1CCSC1C(=O)O
InChIInChI=1S/C11H18O4S/c1-3-4-7(2)11(14)15-8-5-6-16-9(8)10(12)13/h7-9H,3-6H2,1-2H3,(H,12,13)
InChIKeyKLMTVYXFUHNHBI-UHFFFAOYSA-N
XLogP1.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpentanoyloxy)thiolane-2-carboxylic acid?
The IUPAC name of 3-(2-methylpentanoyloxy)thiolane-2-carboxylic acid (CID 18952920) is 3-(2-methylpentanoyloxy)thiolane-2-carboxylic acid.
What is the SMILES notation for 3-(2-methylpentanoyloxy)thiolane-2-carboxylic acid?
The canonical SMILES for 3-(2-methylpentanoyloxy)thiolane-2-carboxylic acid is CCCC(C)C(=O)OC1CCSC1C(=O)O.
What is the InChIKey of 3-(2-methylpentanoyloxy)thiolane-2-carboxylic acid?
The InChIKey is KLMTVYXFUHNHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S/c1-3-4-7(2)11(14)15-8-5-6-16-9(8)10(12)13/h7-9H,3-6H2,1-2H3,(H,12,13).
What are the key properties of 3-(2-methylpentanoyloxy)thiolane-2-carboxylic acid?
3-(2-methylpentanoyloxy)thiolane-2-carboxylic acid has a molecular weight of 246.33 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpentanoyloxy)thiolane-2-carboxylic acid is sourced from PubChem (CID 18952920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).