2-methyl-1,1-dioxothiane-4-carboxylic acid

C7H12O4S — CID 122669101

IUPAC2-methyl-1,1-dioxothiane-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCS1(=O)=O
InChIInChI=1S/C7H12O4S/c1-5-4-6(7(8)9)2-3-12(5,10)11/h5-6H,2-4H2,1H3,(H,8,9)
InChIKeyWJGPPSANQXLPMY-UHFFFAOYSA-N
MW192.24 g/mol
LogP0.28
Rot. Bonds1

About 2-methyl-1,1-dioxothiane-4-carboxylic acid

2-methyl-1,1-dioxothiane-4-carboxylic acid (PubChem CID 122669101) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is 2-methyl-1,1-dioxothiane-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1,1-dioxothiane-4-carboxylic acid
PubChem CID122669101
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Name2-methyl-1,1-dioxothiane-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCS1(=O)=O
InChIInChI=1S/C7H12O4S/c1-5-4-6(7(8)9)2-3-12(5,10)11/h5-6H,2-4H2,1H3,(H,8,9)
InChIKeyWJGPPSANQXLPMY-UHFFFAOYSA-N
XLogP0.28
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,1-dioxothiane-4-carboxylic acid?
The IUPAC name of 2-methyl-1,1-dioxothiane-4-carboxylic acid (CID 122669101) is 2-methyl-1,1-dioxothiane-4-carboxylic acid.
What is the SMILES notation for 2-methyl-1,1-dioxothiane-4-carboxylic acid?
The canonical SMILES for 2-methyl-1,1-dioxothiane-4-carboxylic acid is CC1CC(C(=O)O)CCS1(=O)=O.
What is the InChIKey of 2-methyl-1,1-dioxothiane-4-carboxylic acid?
The InChIKey is WJGPPSANQXLPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S/c1-5-4-6(7(8)9)2-3-12(5,10)11/h5-6H,2-4H2,1H3,(H,8,9).
What are the key properties of 2-methyl-1,1-dioxothiane-4-carboxylic acid?
2-methyl-1,1-dioxothiane-4-carboxylic acid has a molecular weight of 192.24 g/mol, XLogP of 0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,1-dioxothiane-4-carboxylic acid is sourced from PubChem (CID 122669101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).