tert-butyl (2S,5R)-5-(2-hydroxyethyl)thiolane-2-carboxylate

C11H20O3S — CID 54398170

IUPACtert-butyl (2S,5R)-5-(2-hydroxyethyl)thiolane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC[C@H](CCO)S1
InChIInChI=1S/C11H20O3S/c1-11(2,3)14-10(13)9-5-4-8(15-9)6-7-12/h8-9,12H,4-7H2,1-3H3/t8-,9+/m1/s1
InChIKeyVLMUIMDBUAMDAO-BDAKNGLRSA-N
MW232.34 g/mol
LogP1.97
Rot. Bonds3

About tert-butyl (2S,5R)-5-(2-hydroxyethyl)thiolane-2-carboxylate

tert-butyl (2S,5R)-5-(2-hydroxyethyl)thiolane-2-carboxylate (PubChem CID 54398170) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is tert-butyl (2S,5R)-5-(2-hydroxyethyl)thiolane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-5-(2-hydroxyethyl)thiolane-2-carboxylate
PubChem CID54398170
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Nametert-butyl (2S,5R)-5-(2-hydroxyethyl)thiolane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC[C@H](CCO)S1
InChIInChI=1S/C11H20O3S/c1-11(2,3)14-10(13)9-5-4-8(15-9)6-7-12/h8-9,12H,4-7H2,1-3H3/t8-,9+/m1/s1
InChIKeyVLMUIMDBUAMDAO-BDAKNGLRSA-N
XLogP1.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S,5R)-5-(2-hydroxyethyl)thiolane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-5-(2-hydroxyethyl)thiolane-2-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-5-(2-hydroxyethyl)thiolane-2-carboxylate (CID 54398170) is tert-butyl (2S,5R)-5-(2-hydroxyethyl)thiolane-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-5-(2-hydroxyethyl)thiolane-2-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-5-(2-hydroxyethyl)thiolane-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CC[C@H](CCO)S1.
What is the InChIKey of tert-butyl (2S,5R)-5-(2-hydroxyethyl)thiolane-2-carboxylate?
The InChIKey is VLMUIMDBUAMDAO-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H20O3S/c1-11(2,3)14-10(13)9-5-4-8(15-9)6-7-12/h8-9,12H,4-7H2,1-3H3/t8-,9+/m1/s1.
What are the key properties of tert-butyl (2S,5R)-5-(2-hydroxyethyl)thiolane-2-carboxylate?
tert-butyl (2S,5R)-5-(2-hydroxyethyl)thiolane-2-carboxylate has a molecular weight of 232.34 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-5-(2-hydroxyethyl)thiolane-2-carboxylate is sourced from PubChem (CID 54398170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).