2-tert-butyl-2-methyl-1,3-oxathiolan-5-one

C8H14O2S — CID 10559155

IUPAC2-tert-butyl-2-methyl-1,3-oxathiolan-5-one
SMILESCC(C)(C)C1(C)OC(=O)CS1
InChIInChI=1S/C8H14O2S/c1-7(2,3)8(4)10-6(9)5-11-8/h5H2,1-4H3
InChIKeyQUHDBPHFUQNSDQ-UHFFFAOYSA-N
MW174.26 g/mol
LogP2.04
Rot. Bonds

About 2-tert-butyl-2-methyl-1,3-oxathiolan-5-one

2-tert-butyl-2-methyl-1,3-oxathiolan-5-one (PubChem CID 10559155) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 2-tert-butyl-2-methyl-1,3-oxathiolan-5-one.

Molecular Properties

Compound Name2-tert-butyl-2-methyl-1,3-oxathiolan-5-one
PubChem CID10559155
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name2-tert-butyl-2-methyl-1,3-oxathiolan-5-one
SMILESCC(C)(C)C1(C)OC(=O)CS1
InChIInChI=1S/C8H14O2S/c1-7(2,3)8(4)10-6(9)5-11-8/h5H2,1-4H3
InChIKeyQUHDBPHFUQNSDQ-UHFFFAOYSA-N
XLogP2.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-methyl-1,3-oxathiolan-5-one?
The IUPAC name of 2-tert-butyl-2-methyl-1,3-oxathiolan-5-one (CID 10559155) is 2-tert-butyl-2-methyl-1,3-oxathiolan-5-one.
What is the SMILES notation for 2-tert-butyl-2-methyl-1,3-oxathiolan-5-one?
The canonical SMILES for 2-tert-butyl-2-methyl-1,3-oxathiolan-5-one is CC(C)(C)C1(C)OC(=O)CS1.
What is the InChIKey of 2-tert-butyl-2-methyl-1,3-oxathiolan-5-one?
The InChIKey is QUHDBPHFUQNSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-7(2,3)8(4)10-6(9)5-11-8/h5H2,1-4H3.
What are the key properties of 2-tert-butyl-2-methyl-1,3-oxathiolan-5-one?
2-tert-butyl-2-methyl-1,3-oxathiolan-5-one has a molecular weight of 174.26 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-methyl-1,3-oxathiolan-5-one is sourced from PubChem (CID 10559155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).