tert-butyl 4-[2-hydroxy-2-(oxan-2-yl)ethyl]thiolane-2-carboxylate

C16H28O4S — CID 174269270

IUPACtert-butyl 4-[2-hydroxy-2-(oxan-2-yl)ethyl]thiolane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(CC(O)C2CCCCO2)CS1
InChIInChI=1S/C16H28O4S/c1-16(2,3)20-15(18)14-9-11(10-21-14)8-12(17)13-6-4-5-7-19-13/h11-14,17H,4-10H2,1-3H3
InChIKeyNUBKXZVBTBAEED-UHFFFAOYSA-N
MW316.46 g/mol
LogP2.77
Rot. Bonds4

About tert-butyl 4-[2-hydroxy-2-(oxan-2-yl)ethyl]thiolane-2-carboxylate

tert-butyl 4-[2-hydroxy-2-(oxan-2-yl)ethyl]thiolane-2-carboxylate (PubChem CID 174269270) has the molecular formula C16H28O4S and a molecular weight of 316.46 g/mol. Its IUPAC name is tert-butyl 4-[2-hydroxy-2-(oxan-2-yl)ethyl]thiolane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-hydroxy-2-(oxan-2-yl)ethyl]thiolane-2-carboxylate
PubChem CID174269270
Molecular FormulaC16H28O4S
Molecular Weight316.46 g/mol
Exact Mass316.17
IUPAC Nametert-butyl 4-[2-hydroxy-2-(oxan-2-yl)ethyl]thiolane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(CC(O)C2CCCCO2)CS1
InChIInChI=1S/C16H28O4S/c1-16(2,3)20-15(18)14-9-11(10-21-14)8-12(17)13-6-4-5-7-19-13/h11-14,17H,4-10H2,1-3H3
InChIKeyNUBKXZVBTBAEED-UHFFFAOYSA-N
XLogP2.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.46
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-hydroxy-2-(oxan-2-yl)ethyl]thiolane-2-carboxylate?
The IUPAC name of tert-butyl 4-[2-hydroxy-2-(oxan-2-yl)ethyl]thiolane-2-carboxylate (CID 174269270) is tert-butyl 4-[2-hydroxy-2-(oxan-2-yl)ethyl]thiolane-2-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-hydroxy-2-(oxan-2-yl)ethyl]thiolane-2-carboxylate?
The canonical SMILES for tert-butyl 4-[2-hydroxy-2-(oxan-2-yl)ethyl]thiolane-2-carboxylate is CC(C)(C)OC(=O)C1CC(CC(O)C2CCCCO2)CS1.
What is the InChIKey of tert-butyl 4-[2-hydroxy-2-(oxan-2-yl)ethyl]thiolane-2-carboxylate?
The InChIKey is NUBKXZVBTBAEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4S/c1-16(2,3)20-15(18)14-9-11(10-21-14)8-12(17)13-6-4-5-7-19-13/h11-14,17H,4-10H2,1-3H3.
What are the key properties of tert-butyl 4-[2-hydroxy-2-(oxan-2-yl)ethyl]thiolane-2-carboxylate?
tert-butyl 4-[2-hydroxy-2-(oxan-2-yl)ethyl]thiolane-2-carboxylate has a molecular weight of 316.46 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-hydroxy-2-(oxan-2-yl)ethyl]thiolane-2-carboxylate is sourced from PubChem (CID 174269270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).