O-ethyl 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethanethioate

C9H14O4S — CID 87577264

IUPACO-ethyl 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethanethioate
SMILESCCOC(=S)CC1OC(C)(C)OC1=O
InChIInChI=1S/C9H14O4S/c1-4-11-7(14)5-6-8(10)13-9(2,3)12-6/h6H,4-5H2,1-3H3
InChIKeyJTFPMEGUURXVTR-UHFFFAOYSA-N
MW218.27 g/mol
LogP1.42
Rot. Bonds3

About O-ethyl 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethanethioate

O-ethyl 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethanethioate (PubChem CID 87577264) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is O-ethyl 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethanethioate.

Molecular Properties

Compound NameO-ethyl 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethanethioate
PubChem CID87577264
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC NameO-ethyl 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethanethioate
SMILESCCOC(=S)CC1OC(C)(C)OC1=O
InChIInChI=1S/C9H14O4S/c1-4-11-7(14)5-6-8(10)13-9(2,3)12-6/h6H,4-5H2,1-3H3
InChIKeyJTFPMEGUURXVTR-UHFFFAOYSA-N
XLogP1.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-ethyl 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethanethioate?
The IUPAC name of O-ethyl 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethanethioate (CID 87577264) is O-ethyl 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethanethioate.
What is the SMILES notation for O-ethyl 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethanethioate?
The canonical SMILES for O-ethyl 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethanethioate is CCOC(=S)CC1OC(C)(C)OC1=O.
What is the InChIKey of O-ethyl 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethanethioate?
The InChIKey is JTFPMEGUURXVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c1-4-11-7(14)5-6-8(10)13-9(2,3)12-6/h6H,4-5H2,1-3H3.
What are the key properties of O-ethyl 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethanethioate?
O-ethyl 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethanethioate has a molecular weight of 218.27 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethanethioate is sourced from PubChem (CID 87577264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).