tert-butyl 5-(2-hydroxyethyl)thiolane-3-carboxylate

C11H20O3S — CID 19096297

IUPACtert-butyl 5-(2-hydroxyethyl)thiolane-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CSC(CCO)C1
InChIInChI=1S/C11H20O3S/c1-11(2,3)14-10(13)8-6-9(4-5-12)15-7-8/h8-9,12H,4-7H2,1-3H3
InChIKeyKPAIKYIHEGRIGD-UHFFFAOYSA-N
MW232.34 g/mol
LogP1.83
Rot. Bonds3

About tert-butyl 5-(2-hydroxyethyl)thiolane-3-carboxylate

tert-butyl 5-(2-hydroxyethyl)thiolane-3-carboxylate (PubChem CID 19096297) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is tert-butyl 5-(2-hydroxyethyl)thiolane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(2-hydroxyethyl)thiolane-3-carboxylate
PubChem CID19096297
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Nametert-butyl 5-(2-hydroxyethyl)thiolane-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CSC(CCO)C1
InChIInChI=1S/C11H20O3S/c1-11(2,3)14-10(13)8-6-9(4-5-12)15-7-8/h8-9,12H,4-7H2,1-3H3
InChIKeyKPAIKYIHEGRIGD-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2-hydroxyethyl)thiolane-3-carboxylate?
The IUPAC name of tert-butyl 5-(2-hydroxyethyl)thiolane-3-carboxylate (CID 19096297) is tert-butyl 5-(2-hydroxyethyl)thiolane-3-carboxylate.
What is the SMILES notation for tert-butyl 5-(2-hydroxyethyl)thiolane-3-carboxylate?
The canonical SMILES for tert-butyl 5-(2-hydroxyethyl)thiolane-3-carboxylate is CC(C)(C)OC(=O)C1CSC(CCO)C1.
What is the InChIKey of tert-butyl 5-(2-hydroxyethyl)thiolane-3-carboxylate?
The InChIKey is KPAIKYIHEGRIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-11(2,3)14-10(13)8-6-9(4-5-12)15-7-8/h8-9,12H,4-7H2,1-3H3.
What are the key properties of tert-butyl 5-(2-hydroxyethyl)thiolane-3-carboxylate?
tert-butyl 5-(2-hydroxyethyl)thiolane-3-carboxylate has a molecular weight of 232.34 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2-hydroxyethyl)thiolane-3-carboxylate is sourced from PubChem (CID 19096297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).