S-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl] ethanethioate

C11H20O3S — CID 87982834

IUPACS-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl] ethanethioate
SMILESCCC1(CC)OCC(CCSC(C)=O)O1
InChIInChI=1S/C11H20O3S/c1-4-11(5-2)13-8-10(14-11)6-7-15-9(3)12/h10H,4-8H2,1-3H3
InChIKeyLUTIDOPNEUQUIN-UHFFFAOYSA-N
MW232.34 g/mol
LogP2.59
Rot. Bonds5

About S-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl] ethanethioate

S-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl] ethanethioate (PubChem CID 87982834) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is S-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl] ethanethioate
PubChem CID87982834
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC NameS-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl] ethanethioate
SMILESCCC1(CC)OCC(CCSC(C)=O)O1
InChIInChI=1S/C11H20O3S/c1-4-11(5-2)13-8-10(14-11)6-7-15-9(3)12/h10H,4-8H2,1-3H3
InChIKeyLUTIDOPNEUQUIN-UHFFFAOYSA-N
XLogP2.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl] ethanethioate?
The IUPAC name of S-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl] ethanethioate (CID 87982834) is S-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl] ethanethioate.
What is the SMILES notation for S-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl] ethanethioate?
The canonical SMILES for S-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl] ethanethioate is CCC1(CC)OCC(CCSC(C)=O)O1.
What is the InChIKey of S-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl] ethanethioate?
The InChIKey is LUTIDOPNEUQUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-4-11(5-2)13-8-10(14-11)6-7-15-9(3)12/h10H,4-8H2,1-3H3.
What are the key properties of S-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl] ethanethioate?
S-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl] ethanethioate has a molecular weight of 232.34 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl] ethanethioate is sourced from PubChem (CID 87982834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).