4-ethyl-2,2-dimethyl-1,3-oxathiolan-5-one

C7H12O2S — CID 13115583

IUPAC4-ethyl-2,2-dimethyl-1,3-oxathiolan-5-one
SMILESCCC1SC(C)(C)OC1=O
InChIInChI=1S/C7H12O2S/c1-4-5-6(8)9-7(2,3)10-5/h5H,4H2,1-3H3
InChIKeySEULUHLOFMVQKO-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.79
Rot. Bonds1

About 4-ethyl-2,2-dimethyl-1,3-oxathiolan-5-one

4-ethyl-2,2-dimethyl-1,3-oxathiolan-5-one (PubChem CID 13115583) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is 4-ethyl-2,2-dimethyl-1,3-oxathiolan-5-one.

Molecular Properties

Compound Name4-ethyl-2,2-dimethyl-1,3-oxathiolan-5-one
PubChem CID13115583
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name4-ethyl-2,2-dimethyl-1,3-oxathiolan-5-one
SMILESCCC1SC(C)(C)OC1=O
InChIInChI=1S/C7H12O2S/c1-4-5-6(8)9-7(2,3)10-5/h5H,4H2,1-3H3
InChIKeySEULUHLOFMVQKO-UHFFFAOYSA-N
XLogP1.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2,2-dimethyl-1,3-oxathiolan-5-one?
The IUPAC name of 4-ethyl-2,2-dimethyl-1,3-oxathiolan-5-one (CID 13115583) is 4-ethyl-2,2-dimethyl-1,3-oxathiolan-5-one.
What is the SMILES notation for 4-ethyl-2,2-dimethyl-1,3-oxathiolan-5-one?
The canonical SMILES for 4-ethyl-2,2-dimethyl-1,3-oxathiolan-5-one is CCC1SC(C)(C)OC1=O.
What is the InChIKey of 4-ethyl-2,2-dimethyl-1,3-oxathiolan-5-one?
The InChIKey is SEULUHLOFMVQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-4-5-6(8)9-7(2,3)10-5/h5H,4H2,1-3H3.
What are the key properties of 4-ethyl-2,2-dimethyl-1,3-oxathiolan-5-one?
4-ethyl-2,2-dimethyl-1,3-oxathiolan-5-one has a molecular weight of 160.24 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2,2-dimethyl-1,3-oxathiolan-5-one is sourced from PubChem (CID 13115583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).