2,2,4-trimethyl-1-oxothiolan-3-one

C7H12O2S — CID 71384607

IUPAC2,2,4-trimethyl-1-oxothiolan-3-one
SMILESCC1CS(=O)C(C)(C)C1=O
InChIInChI=1S/C7H12O2S/c1-5-4-10(9)7(2,3)6(5)8/h5H,4H2,1-3H3
InChIKeyWNDWBRUUBRVTEW-UHFFFAOYSA-N
MW160.24 g/mol
LogP0.73
Rot. Bonds

About 2,2,4-trimethyl-1-oxothiolan-3-one

2,2,4-trimethyl-1-oxothiolan-3-one (PubChem CID 71384607) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is 2,2,4-trimethyl-1-oxothiolan-3-one.

Molecular Properties

Compound Name2,2,4-trimethyl-1-oxothiolan-3-one
PubChem CID71384607
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name2,2,4-trimethyl-1-oxothiolan-3-one
SMILESCC1CS(=O)C(C)(C)C1=O
InChIInChI=1S/C7H12O2S/c1-5-4-10(9)7(2,3)6(5)8/h5H,4H2,1-3H3
InChIKeyWNDWBRUUBRVTEW-UHFFFAOYSA-N
XLogP0.73
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-1-oxothiolan-3-one?
The IUPAC name of 2,2,4-trimethyl-1-oxothiolan-3-one (CID 71384607) is 2,2,4-trimethyl-1-oxothiolan-3-one.
What is the SMILES notation for 2,2,4-trimethyl-1-oxothiolan-3-one?
The canonical SMILES for 2,2,4-trimethyl-1-oxothiolan-3-one is CC1CS(=O)C(C)(C)C1=O.
What is the InChIKey of 2,2,4-trimethyl-1-oxothiolan-3-one?
The InChIKey is WNDWBRUUBRVTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-5-4-10(9)7(2,3)6(5)8/h5H,4H2,1-3H3.
What are the key properties of 2,2,4-trimethyl-1-oxothiolan-3-one?
2,2,4-trimethyl-1-oxothiolan-3-one has a molecular weight of 160.24 g/mol, XLogP of 0.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-1-oxothiolan-3-one is sourced from PubChem (CID 71384607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).