(5-methyl-2-oxo-1,3-dioxolan-4-yl) hydrogen sulfite

C4H6O6S — CID 130284035

IUPAC(5-methyl-2-oxo-1,3-dioxolan-4-yl) hydrogen sulfite
SMILESCC1OC(=O)OC1OS(=O)O
InChIInChI=1S/C4H6O6S/c1-2-3(10-11(6)7)9-4(5)8-2/h2-3H,1H3,(H,6,7)
InChIKeyPYBUKQGERFOVGM-UHFFFAOYSA-N
MW182.15 g/mol
LogP0.02
Rot. Bonds2

About (5-methyl-2-oxo-1,3-dioxolan-4-yl) hydrogen sulfite

(5-methyl-2-oxo-1,3-dioxolan-4-yl) hydrogen sulfite (PubChem CID 130284035) has the molecular formula C4H6O6S and a molecular weight of 182.15 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxolan-4-yl) hydrogen sulfite.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxolan-4-yl) hydrogen sulfite
PubChem CID130284035
Molecular FormulaC4H6O6S
Molecular Weight182.15 g/mol
Exact Mass181.99
IUPAC Name(5-methyl-2-oxo-1,3-dioxolan-4-yl) hydrogen sulfite
SMILESCC1OC(=O)OC1OS(=O)O
InChIInChI=1S/C4H6O6S/c1-2-3(10-11(6)7)9-4(5)8-2/h2-3H,1H3,(H,6,7)
InChIKeyPYBUKQGERFOVGM-UHFFFAOYSA-N
XLogP0.02
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.15
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5-methyl-2-oxo-1,3-dioxolan-4-yl) hydrogen sulfite with MolForge

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

Launch Full Analysis

Related Compounds

(2-oxo-5-sulfinatooxy-1,3-dioxolan-4-yl) sulfite
CID 146231573
4-(hydroxymethyl)-5-methyl-1,3-dioxolan-2-one
CID 14039899
4-amino-5-methyl-1,3-dioxolan-2-one
CID 67944601
4,5-dimethyl-1,3-dioxolan-2-one;(5-ethylperoxy-2-oxo-1,3-dioxolan-4-yl) acetate
CID 160994121
2-(5-methyl-2-oxo-1,3-dioxolan-4-yl)acetic acid
CID 54244511
4,5-dimethyl-1,3-dioxolan-2-one;2,2,3-trifluoro-3-methylbutane
CID 160909763
ethyl 2-iodo-2-[(4R,5S)-5-methyl-2-oxo-1,3-dioxolan-4-yl]propanoate
CID 10426610
(2S,3R,4S)-2,3-dimethyl-5-oxo-4-(sulfinoamino)oxolane
CID 89334107
ethyl (E)-3-[(4R,5R)-5-methyl-2-oxo-1,3-dioxolan-4-yl]prop-2-enoate
CID 11063436
(2,4-dichlorocyclohexyl) hydrogen sulfite
CID 91506990
4,5-bis(ethylsulfinylmethyl)-1,3-dioxolan-2-one
CID 141401518
tert-butyl (4R,5R)-4-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 101097758

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxolan-4-yl) hydrogen sulfite?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxolan-4-yl) hydrogen sulfite (CID 130284035) is (5-methyl-2-oxo-1,3-dioxolan-4-yl) hydrogen sulfite.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxolan-4-yl) hydrogen sulfite?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxolan-4-yl) hydrogen sulfite is CC1OC(=O)OC1OS(=O)O.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxolan-4-yl) hydrogen sulfite?
The InChIKey is PYBUKQGERFOVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O6S/c1-2-3(10-11(6)7)9-4(5)8-2/h2-3H,1H3,(H,6,7).
What are the key properties of (5-methyl-2-oxo-1,3-dioxolan-4-yl) hydrogen sulfite?
(5-methyl-2-oxo-1,3-dioxolan-4-yl) hydrogen sulfite has a molecular weight of 182.15 g/mol, XLogP of 0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxolan-4-yl) hydrogen sulfite is sourced from PubChem (CID 130284035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).