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

C6H10O3S — CID 20673543

IUPAC2,2-dimethyl-1,3-oxathiolane-5-carboxylic acid
SMILESCC1(C)OC(C(=O)O)CS1
InChIInChI=1S/C6H10O3S/c1-6(2)9-4(3-10-6)5(7)8/h4H,3H2,1-2H3,(H,7,8)
InChIKeyYPHZGSLZTOIPIW-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.94
Rot. Bonds1

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

2,2-dimethyl-1,3-oxathiolane-5-carboxylic acid (PubChem CID 20673543) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is 2,2-dimethyl-1,3-oxathiolane-5-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-1,3-oxathiolane-5-carboxylic acid
PubChem CID20673543
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name2,2-dimethyl-1,3-oxathiolane-5-carboxylic acid
SMILESCC1(C)OC(C(=O)O)CS1
InChIInChI=1S/C6H10O3S/c1-6(2)9-4(3-10-6)5(7)8/h4H,3H2,1-2H3,(H,7,8)
InChIKeyYPHZGSLZTOIPIW-UHFFFAOYSA-N
XLogP0.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Acetyloxy)-4-(methylsulfanyl)butanoic acid
CID 3074728
Ethyl 2-hydroxy-4-(methylsulfanyl)butanoate
CID 10397359
2-Methoxy-4-(methylsulfanyl)butanoic acid
CID 71376312
2-Methoxy-3-(methylsulfanyl)propanoic acid
CID 86664688
4-Thiamorpholine, 2-carboxy-
CID 84048426
Methyl 2-(1,3-dithiolan-2-yl)-2-methoxyacetate
CID 134936251
Ethyl 2-(1,3-dithiolan-2-yl)-2-methoxyacetate
CID 134936252
1,3-Bis(methylthio)-2-(carboxymethoxy)propane
CID 167993217
Sulfonic acid, dimethyl methoxy butyrate
CID 4032851
methyl (2R,5R)-2-methyl-1,3-oxathiolane-5-carboxylate
CID 5325390
ethyl (2R)-2-methyl-1,3-oxathiolane-2-carboxylate
CID 5325392
Ethyl 2-methyl-1,3-oxathiolane-2-carboxylate
CID 21670268

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1,3-oxathiolane-5-carboxylic acid?
The IUPAC name of 2,2-dimethyl-1,3-oxathiolane-5-carboxylic acid (CID 20673543) is 2,2-dimethyl-1,3-oxathiolane-5-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-1,3-oxathiolane-5-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-1,3-oxathiolane-5-carboxylic acid is CC1(C)OC(C(=O)O)CS1.
What is the InChIKey of 2,2-dimethyl-1,3-oxathiolane-5-carboxylic acid?
The InChIKey is YPHZGSLZTOIPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-6(2)9-4(3-10-6)5(7)8/h4H,3H2,1-2H3,(H,7,8).
What are the key properties of 2,2-dimethyl-1,3-oxathiolane-5-carboxylic acid?
2,2-dimethyl-1,3-oxathiolane-5-carboxylic acid has a molecular weight of 162.21 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1,3-oxathiolane-5-carboxylic acid is sourced from PubChem (CID 20673543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).