2,2,4-trimethyl-1,3-oxathiolan-5-one

C6H10O2S — CID 13115582

IUPAC2,2,4-trimethyl-1,3-oxathiolan-5-one
SMILESCC1SC(C)(C)OC1=O
InChIInChI=1S/C6H10O2S/c1-4-5(7)8-6(2,3)9-4/h4H,1-3H3
InChIKeyNVOVXXLMWUHZQY-UHFFFAOYSA-N
MW146.21 g/mol
LogP1.40
Rot. Bonds

About 2,2,4-trimethyl-1,3-oxathiolan-5-one

2,2,4-trimethyl-1,3-oxathiolan-5-one (PubChem CID 13115582) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is 2,2,4-trimethyl-1,3-oxathiolan-5-one.

Molecular Properties

Compound Name2,2,4-trimethyl-1,3-oxathiolan-5-one
PubChem CID13115582
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC Name2,2,4-trimethyl-1,3-oxathiolan-5-one
SMILESCC1SC(C)(C)OC1=O
InChIInChI=1S/C6H10O2S/c1-4-5(7)8-6(2,3)9-4/h4H,1-3H3
InChIKeyNVOVXXLMWUHZQY-UHFFFAOYSA-N
XLogP1.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-Dimethyl-1,4-oxathiane-2,6-dione
CID 112756485
2,2-Dimethyl-1,3-oxathiolan-5-one
CID 642762
1,3-Dithiolane-2-carboxylic acid, 2-methyl-, ethyl ester
CID 576647
ethyl (2R)-2-acetylsulfanylpropanoate
CID 11008457
3-Acetoxythiolane
CID 21521664
Propanoic acid, 2-(ethylthio)-, ethyl ester
CID 554558
2,4-Dimethyl-1,3-oxathiolan-5-one
CID 74038076
4-Ethyl-2,2-dimethyl-1,3-oxathiolan-5-one
CID 13115583
2,2,4,4-Tetramethyl-1,3-oxathiolan-5-one
CID 13115584
(2S,4S)-2,4-dimethyl-1,3-oxathiolan-5-one
CID 23262138
(4S)-2,2,4-trimethyl-1,3-oxathiolan-5-one
CID 51698386
2-Ethylsulfanylethyl propanoate
CID 234025

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-1,3-oxathiolan-5-one?
The IUPAC name of 2,2,4-trimethyl-1,3-oxathiolan-5-one (CID 13115582) is 2,2,4-trimethyl-1,3-oxathiolan-5-one.
What is the SMILES notation for 2,2,4-trimethyl-1,3-oxathiolan-5-one?
The canonical SMILES for 2,2,4-trimethyl-1,3-oxathiolan-5-one is CC1SC(C)(C)OC1=O.
What is the InChIKey of 2,2,4-trimethyl-1,3-oxathiolan-5-one?
The InChIKey is NVOVXXLMWUHZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S/c1-4-5(7)8-6(2,3)9-4/h4H,1-3H3.
What are the key properties of 2,2,4-trimethyl-1,3-oxathiolan-5-one?
2,2,4-trimethyl-1,3-oxathiolan-5-one has a molecular weight of 146.21 g/mol, XLogP of 1.40, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-1,3-oxathiolan-5-one is sourced from PubChem (CID 13115582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).