4-hydroxy-2-methyl-1,1-dioxothiolane-3-carboxylic acid

C6H10O5S — CID 82401359

IUPAC4-hydroxy-2-methyl-1,1-dioxothiolane-3-carboxylic acid
SMILESCC1C(C(=O)O)C(O)CS1(=O)=O
InChIInChI=1S/C6H10O5S/c1-3-5(6(8)9)4(7)2-12(3,10)11/h3-5,7H,2H2,1H3,(H,8,9)
InChIKeyNFVWHWCMFXDHDZ-UHFFFAOYSA-N
MW194.21 g/mol
LogP-1.13
Rot. Bonds1

About 4-hydroxy-2-methyl-1,1-dioxothiolane-3-carboxylic acid

4-hydroxy-2-methyl-1,1-dioxothiolane-3-carboxylic acid (PubChem CID 82401359) has the molecular formula C6H10O5S and a molecular weight of 194.21 g/mol. Its IUPAC name is 4-hydroxy-2-methyl-1,1-dioxothiolane-3-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-2-methyl-1,1-dioxothiolane-3-carboxylic acid
PubChem CID82401359
Molecular FormulaC6H10O5S
Molecular Weight194.21 g/mol
Exact Mass194.02
IUPAC Name4-hydroxy-2-methyl-1,1-dioxothiolane-3-carboxylic acid
SMILESCC1C(C(=O)O)C(O)CS1(=O)=O
InChIInChI=1S/C6H10O5S/c1-3-5(6(8)9)4(7)2-12(3,10)11/h3-5,7H,2H2,1H3,(H,8,9)
InChIKeyNFVWHWCMFXDHDZ-UHFFFAOYSA-N
XLogP-1.13
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-hydroxy-2-methyl-1,1-dioxothiolane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methyl-1,1-dioxothiolane-3-carboxylic acid?
The IUPAC name of 4-hydroxy-2-methyl-1,1-dioxothiolane-3-carboxylic acid (CID 82401359) is 4-hydroxy-2-methyl-1,1-dioxothiolane-3-carboxylic acid.
What is the SMILES notation for 4-hydroxy-2-methyl-1,1-dioxothiolane-3-carboxylic acid?
The canonical SMILES for 4-hydroxy-2-methyl-1,1-dioxothiolane-3-carboxylic acid is CC1C(C(=O)O)C(O)CS1(=O)=O.
What is the InChIKey of 4-hydroxy-2-methyl-1,1-dioxothiolane-3-carboxylic acid?
The InChIKey is NFVWHWCMFXDHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O5S/c1-3-5(6(8)9)4(7)2-12(3,10)11/h3-5,7H,2H2,1H3,(H,8,9).
What are the key properties of 4-hydroxy-2-methyl-1,1-dioxothiolane-3-carboxylic acid?
4-hydroxy-2-methyl-1,1-dioxothiolane-3-carboxylic acid has a molecular weight of 194.21 g/mol, XLogP of -1.13, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methyl-1,1-dioxothiolane-3-carboxylic acid is sourced from PubChem (CID 82401359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).