2,4-dimethyl-5-oxo-1,3-oxathiolane-2-carboxylic acid

C6H8O4S — CID 23262139

IUPAC2,4-dimethyl-5-oxo-1,3-oxathiolane-2-carboxylic acid
SMILESCC1SC(C)(C(=O)O)OC1=O
InChIInChI=1S/C6H8O4S/c1-3-4(7)10-6(2,11-3)5(8)9/h3H,1-2H3,(H,8,9)
InChIKeyZHVAHULRJZDEDZ-UHFFFAOYSA-N
MW176.19 g/mol
LogP0.47
Rot. Bonds1

About 2,4-dimethyl-5-oxo-1,3-oxathiolane-2-carboxylic acid

2,4-dimethyl-5-oxo-1,3-oxathiolane-2-carboxylic acid (PubChem CID 23262139) has the molecular formula C6H8O4S and a molecular weight of 176.19 g/mol. Its IUPAC name is 2,4-dimethyl-5-oxo-1,3-oxathiolane-2-carboxylic acid.

Molecular Properties

Compound Name2,4-dimethyl-5-oxo-1,3-oxathiolane-2-carboxylic acid
PubChem CID23262139
Molecular FormulaC6H8O4S
Molecular Weight176.19 g/mol
Exact Mass176.01
IUPAC Name2,4-dimethyl-5-oxo-1,3-oxathiolane-2-carboxylic acid
SMILESCC1SC(C)(C(=O)O)OC1=O
InChIInChI=1S/C6H8O4S/c1-3-4(7)10-6(2,11-3)5(8)9/h3H,1-2H3,(H,8,9)
InChIKeyZHVAHULRJZDEDZ-UHFFFAOYSA-N
XLogP0.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dimethyl-2-propyl-1,3-oxathiolan-5-one
CID 139877740
2-butyl-2,4-dimethyl-1,3-oxathiolan-5-one
CID 139877737
(2R,3S,4S)-3-hydroxy-2,3,4-trimethyl-5-oxooxolane-2-carboxylic acid
CID 162933705
(3S)-2,2-dimethyl-4-oxooxetane-3-carboxylic acid
CID 2314551
2-ethyl-2-heptyl-4-methyl-1,3-oxathiolan-5-one
CID 139877751
2-methyl-3-(2,2,5,5-tetramethyloxolan-3-yl)oxolane-3-carboxylic acid
CID 114621870
1,2,3,4-tetramethylcyclobutane-1,2-dicarboxylic acid
CID 130020433
(2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-hydroxypropanoic acid
CID 6999586
4-hydroxy-3,5,6,6-tetramethyloxan-2-one
CID 130150783
3,8-dimethyl-1,6-dioxa-4,9-dithia-5-germaspiro[4.4]nonane-2,7-dione
CID 16686304
4,5,5-trimethyl-1,3-oxathiolan-2-one
CID 86010435
2-[(3S,5R)-2,3,5-trimethyl-6-oxooxan-2-yl]propanoic acid
CID 134856413

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-oxo-1,3-oxathiolane-2-carboxylic acid?
The IUPAC name of 2,4-dimethyl-5-oxo-1,3-oxathiolane-2-carboxylic acid (CID 23262139) is 2,4-dimethyl-5-oxo-1,3-oxathiolane-2-carboxylic acid.
What is the SMILES notation for 2,4-dimethyl-5-oxo-1,3-oxathiolane-2-carboxylic acid?
The canonical SMILES for 2,4-dimethyl-5-oxo-1,3-oxathiolane-2-carboxylic acid is CC1SC(C)(C(=O)O)OC1=O.
What is the InChIKey of 2,4-dimethyl-5-oxo-1,3-oxathiolane-2-carboxylic acid?
The InChIKey is ZHVAHULRJZDEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4S/c1-3-4(7)10-6(2,11-3)5(8)9/h3H,1-2H3,(H,8,9).
What are the key properties of 2,4-dimethyl-5-oxo-1,3-oxathiolane-2-carboxylic acid?
2,4-dimethyl-5-oxo-1,3-oxathiolane-2-carboxylic acid has a molecular weight of 176.19 g/mol, XLogP of 0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-oxo-1,3-oxathiolane-2-carboxylic acid is sourced from PubChem (CID 23262139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).