5-methyl-1,3,2-dioxathiane-4,6-dione

C4H4O4S — CID 90716489

IUPAC5-methyl-1,3,2-dioxathiane-4,6-dione
SMILESCC1C(=O)OSOC1=O
InChIInChI=1S/C4H4O4S/c1-2-3(5)7-9-8-4(2)6/h2H,1H3
InChIKeySGOLEWBZCZXCAW-UHFFFAOYSA-N
MW148.14 g/mol
LogP0.29
Rot. Bonds

About 5-methyl-1,3,2-dioxathiane-4,6-dione

5-methyl-1,3,2-dioxathiane-4,6-dione (PubChem CID 90716489) has the molecular formula C4H4O4S and a molecular weight of 148.14 g/mol. Its IUPAC name is 5-methyl-1,3,2-dioxathiane-4,6-dione.

Molecular Properties

Compound Name5-methyl-1,3,2-dioxathiane-4,6-dione
PubChem CID90716489
Molecular FormulaC4H4O4S
Molecular Weight148.14 g/mol
Exact Mass147.98
IUPAC Name5-methyl-1,3,2-dioxathiane-4,6-dione
SMILESCC1C(=O)OSOC1=O
InChIInChI=1S/C4H4O4S/c1-2-3(5)7-9-8-4(2)6/h2H,1H3
InChIKeySGOLEWBZCZXCAW-UHFFFAOYSA-N
XLogP0.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.14
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethyl-1,3,2-dioxaborinane-4,6-dione
CID 142048534
3,6-dimethyl-1,4-dioxane-2,5-dione
CID 7272
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 156591924
(3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 101423086
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 163835572
2,2-dimethyl-1,3-dioxane-4,6-dione;2,2,5-trimethyl-1,3-dioxane-4,6-dione
CID 129105041
(3S,4S)-3,4-dimethyloxetan-2-one
CID 12501630
(3R,4E)-4-ethylidene-3-methyloxetan-2-one
CID 134893121
3,8-dimethyl-1,6-dioxa-4,9-dithia-5-germaspiro[4.4]nonane-2,7-dione
CID 16686304
(4E)-4-ethylidene-3-methyloxetan-2-one
CID 18720715
4-hydroxy-3-methyl-3H-furan-2-one
CID 70112781
5-ethyl-3-methyloxolane-2,4-dione
CID 77476558

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,3,2-dioxathiane-4,6-dione?
The IUPAC name of 5-methyl-1,3,2-dioxathiane-4,6-dione (CID 90716489) is 5-methyl-1,3,2-dioxathiane-4,6-dione.
What is the SMILES notation for 5-methyl-1,3,2-dioxathiane-4,6-dione?
The canonical SMILES for 5-methyl-1,3,2-dioxathiane-4,6-dione is CC1C(=O)OSOC1=O.
What is the InChIKey of 5-methyl-1,3,2-dioxathiane-4,6-dione?
The InChIKey is SGOLEWBZCZXCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O4S/c1-2-3(5)7-9-8-4(2)6/h2H,1H3.
What are the key properties of 5-methyl-1,3,2-dioxathiane-4,6-dione?
5-methyl-1,3,2-dioxathiane-4,6-dione has a molecular weight of 148.14 g/mol, XLogP of 0.29, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,3,2-dioxathiane-4,6-dione is sourced from PubChem (CID 90716489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).