(2-oxooxolan-3-yl) 3-(2-hydroxyethylsulfanyl)-2,2-dimethylpropanoate

C11H18O5S — CID 23597896

IUPAC(2-oxooxolan-3-yl) 3-(2-hydroxyethylsulfanyl)-2,2-dimethylpropanoate
SMILESCC(C)(CSCCO)C(=O)OC1CCOC1=O
InChIInChI=1S/C11H18O5S/c1-11(2,7-17-6-4-12)10(14)16-8-3-5-15-9(8)13/h8,12H,3-7H2,1-2H3
InChIKeyZUOKTDWFPUOTPV-UHFFFAOYSA-N
MW262.33 g/mol
LogP0.60
Rot. Bonds6

About (2-oxooxolan-3-yl) 3-(2-hydroxyethylsulfanyl)-2,2-dimethylpropanoate

(2-oxooxolan-3-yl) 3-(2-hydroxyethylsulfanyl)-2,2-dimethylpropanoate (PubChem CID 23597896) has the molecular formula C11H18O5S and a molecular weight of 262.33 g/mol. Its IUPAC name is (2-oxooxolan-3-yl) 3-(2-hydroxyethylsulfanyl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Name(2-oxooxolan-3-yl) 3-(2-hydroxyethylsulfanyl)-2,2-dimethylpropanoate
PubChem CID23597896
Molecular FormulaC11H18O5S
Molecular Weight262.33 g/mol
Exact Mass262.09
IUPAC Name(2-oxooxolan-3-yl) 3-(2-hydroxyethylsulfanyl)-2,2-dimethylpropanoate
SMILESCC(C)(CSCCO)C(=O)OC1CCOC1=O
InChIInChI=1S/C11H18O5S/c1-11(2,7-17-6-4-12)10(14)16-8-3-5-15-9(8)13/h8,12H,3-7H2,1-2H3
InChIKeyZUOKTDWFPUOTPV-UHFFFAOYSA-N
XLogP0.60
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-oxooxolan-3-yl) 3-(2-hydroxyethylsulfanyl)-2,2-dimethylpropanoate?
The IUPAC name of (2-oxooxolan-3-yl) 3-(2-hydroxyethylsulfanyl)-2,2-dimethylpropanoate (CID 23597896) is (2-oxooxolan-3-yl) 3-(2-hydroxyethylsulfanyl)-2,2-dimethylpropanoate.
What is the SMILES notation for (2-oxooxolan-3-yl) 3-(2-hydroxyethylsulfanyl)-2,2-dimethylpropanoate?
The canonical SMILES for (2-oxooxolan-3-yl) 3-(2-hydroxyethylsulfanyl)-2,2-dimethylpropanoate is CC(C)(CSCCO)C(=O)OC1CCOC1=O.
What is the InChIKey of (2-oxooxolan-3-yl) 3-(2-hydroxyethylsulfanyl)-2,2-dimethylpropanoate?
The InChIKey is ZUOKTDWFPUOTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5S/c1-11(2,7-17-6-4-12)10(14)16-8-3-5-15-9(8)13/h8,12H,3-7H2,1-2H3.
What are the key properties of (2-oxooxolan-3-yl) 3-(2-hydroxyethylsulfanyl)-2,2-dimethylpropanoate?
(2-oxooxolan-3-yl) 3-(2-hydroxyethylsulfanyl)-2,2-dimethylpropanoate has a molecular weight of 262.33 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxooxolan-3-yl) 3-(2-hydroxyethylsulfanyl)-2,2-dimethylpropanoate is sourced from PubChem (CID 23597896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).