2-(2-ethyl-2-hydroxybutyl)thiolane-2-carboxylic acid

C11H20O3S — CID 114497644

IUPAC2-(2-ethyl-2-hydroxybutyl)thiolane-2-carboxylic acid
SMILESCCC(O)(CC)CC1(C(=O)O)CCCS1
InChIInChI=1S/C11H20O3S/c1-3-10(14,4-2)8-11(9(12)13)6-5-7-15-11/h14H,3-8H2,1-2H3,(H,12,13)
InChIKeyPPXQSTAJIQQAJT-UHFFFAOYSA-N
MW232.34 g/mol
LogP2.28
Rot. Bonds5

About 2-(2-ethyl-2-hydroxybutyl)thiolane-2-carboxylic acid

2-(2-ethyl-2-hydroxybutyl)thiolane-2-carboxylic acid (PubChem CID 114497644) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is 2-(2-ethyl-2-hydroxybutyl)thiolane-2-carboxylic acid.

Molecular Properties

Compound Name2-(2-ethyl-2-hydroxybutyl)thiolane-2-carboxylic acid
PubChem CID114497644
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name2-(2-ethyl-2-hydroxybutyl)thiolane-2-carboxylic acid
SMILESCCC(O)(CC)CC1(C(=O)O)CCCS1
InChIInChI=1S/C11H20O3S/c1-3-10(14,4-2)8-11(9(12)13)6-5-7-15-11/h14H,3-8H2,1-2H3,(H,12,13)
InChIKeyPPXQSTAJIQQAJT-UHFFFAOYSA-N
XLogP2.28
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-2-hydroxybutyl)thiolane-2-carboxylic acid?
The IUPAC name of 2-(2-ethyl-2-hydroxybutyl)thiolane-2-carboxylic acid (CID 114497644) is 2-(2-ethyl-2-hydroxybutyl)thiolane-2-carboxylic acid.
What is the SMILES notation for 2-(2-ethyl-2-hydroxybutyl)thiolane-2-carboxylic acid?
The canonical SMILES for 2-(2-ethyl-2-hydroxybutyl)thiolane-2-carboxylic acid is CCC(O)(CC)CC1(C(=O)O)CCCS1.
What is the InChIKey of 2-(2-ethyl-2-hydroxybutyl)thiolane-2-carboxylic acid?
The InChIKey is PPXQSTAJIQQAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-3-10(14,4-2)8-11(9(12)13)6-5-7-15-11/h14H,3-8H2,1-2H3,(H,12,13).
What are the key properties of 2-(2-ethyl-2-hydroxybutyl)thiolane-2-carboxylic acid?
2-(2-ethyl-2-hydroxybutyl)thiolane-2-carboxylic acid has a molecular weight of 232.34 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-2-hydroxybutyl)thiolane-2-carboxylic acid is sourced from PubChem (CID 114497644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).