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

C5H8O2S — CID 11344039

IUPAC5,5-dimethyl-1,3-oxathiolan-2-one
SMILESCC1(C)CSC(=O)O1
InChIInChI=1S/C5H8O2S/c1-5(2)3-8-4(6)7-5/h3H2,1-2H3
InChIKeyWJYOISBKMZEJRN-UHFFFAOYSA-N
MW132.18 g/mol
LogP1.65
Rot. Bonds

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

5,5-dimethyl-1,3-oxathiolan-2-one (PubChem CID 11344039) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is 5,5-dimethyl-1,3-oxathiolan-2-one.

Molecular Properties

Compound Name5,5-dimethyl-1,3-oxathiolan-2-one
PubChem CID11344039
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC Name5,5-dimethyl-1,3-oxathiolan-2-one
SMILESCC1(C)CSC(=O)O1
InChIInChI=1S/C5H8O2S/c1-5(2)3-8-4(6)7-5/h3H2,1-2H3
InChIKeyWJYOISBKMZEJRN-UHFFFAOYSA-N
XLogP1.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.18
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1,3-oxathiolan-2-one?
The IUPAC name of 5,5-dimethyl-1,3-oxathiolan-2-one (CID 11344039) is 5,5-dimethyl-1,3-oxathiolan-2-one.
What is the SMILES notation for 5,5-dimethyl-1,3-oxathiolan-2-one?
The canonical SMILES for 5,5-dimethyl-1,3-oxathiolan-2-one is CC1(C)CSC(=O)O1.
What is the InChIKey of 5,5-dimethyl-1,3-oxathiolan-2-one?
The InChIKey is WJYOISBKMZEJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S/c1-5(2)3-8-4(6)7-5/h3H2,1-2H3.
What are the key properties of 5,5-dimethyl-1,3-oxathiolan-2-one?
5,5-dimethyl-1,3-oxathiolan-2-one has a molecular weight of 132.18 g/mol, XLogP of 1.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1,3-oxathiolan-2-one is sourced from PubChem (CID 11344039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).