methane;5-methyl-2,2-dioxooxathiolane-5-carboxylic acid

C6H12O5S — CID 87372551

IUPACmethane;5-methyl-2,2-dioxooxathiolane-5-carboxylic acid
SMILESC.CC1(C(=O)O)CCS(=O)(=O)O1
InChIInChI=1S/C5H8O5S.CH4/c1-5(4(6)7)2-3-11(8,9)10-5;/h2-3H2,1H3,(H,6,7);1H4
InChIKeyBCNYNPVKDMZOAO-UHFFFAOYSA-N
MW196.22 g/mol
LogP0.22
Rot. Bonds1

About methane;5-methyl-2,2-dioxooxathiolane-5-carboxylic acid

methane;5-methyl-2,2-dioxooxathiolane-5-carboxylic acid (PubChem CID 87372551) has the molecular formula C6H12O5S and a molecular weight of 196.22 g/mol. Its IUPAC name is methane;5-methyl-2,2-dioxooxathiolane-5-carboxylic acid.

Molecular Properties

Compound Namemethane;5-methyl-2,2-dioxooxathiolane-5-carboxylic acid
PubChem CID87372551
Molecular FormulaC6H12O5S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Namemethane;5-methyl-2,2-dioxooxathiolane-5-carboxylic acid
SMILESC.CC1(C(=O)O)CCS(=O)(=O)O1
InChIInChI=1S/C5H8O5S.CH4/c1-5(4(6)7)2-3-11(8,9)10-5;/h2-3H2,1H3,(H,6,7);1H4
InChIKeyBCNYNPVKDMZOAO-UHFFFAOYSA-N
XLogP0.22
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methane;5-methyl-2,2-dioxooxathiolane-5-carboxylic acid?
The IUPAC name of methane;5-methyl-2,2-dioxooxathiolane-5-carboxylic acid (CID 87372551) is methane;5-methyl-2,2-dioxooxathiolane-5-carboxylic acid.
What is the SMILES notation for methane;5-methyl-2,2-dioxooxathiolane-5-carboxylic acid?
The canonical SMILES for methane;5-methyl-2,2-dioxooxathiolane-5-carboxylic acid is C.CC1(C(=O)O)CCS(=O)(=O)O1.
What is the InChIKey of methane;5-methyl-2,2-dioxooxathiolane-5-carboxylic acid?
The InChIKey is BCNYNPVKDMZOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O5S.CH4/c1-5(4(6)7)2-3-11(8,9)10-5;/h2-3H2,1H3,(H,6,7);1H4.
What are the key properties of methane;5-methyl-2,2-dioxooxathiolane-5-carboxylic acid?
methane;5-methyl-2,2-dioxooxathiolane-5-carboxylic acid has a molecular weight of 196.22 g/mol, XLogP of 0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;5-methyl-2,2-dioxooxathiolane-5-carboxylic acid is sourced from PubChem (CID 87372551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).