5-ethyl-3,3a-dimethyl-3,5,6,6a-tetrahydrofuro[3,2-c]oxathiole 1,1-dioxide

C9H16O4S — CID 147494307

IUPAC5-ethyl-3,3a-dimethyl-3,5,6,6a-tetrahydrofuro[3,2-c]oxathiole 1,1-dioxide
SMILESCCC1CC2C(C)(O1)C(C)OS2(=O)=O
InChIInChI=1S/C9H16O4S/c1-4-7-5-8-9(3,12-7)6(2)13-14(8,10)11/h6-8H,4-5H2,1-3H3
InChIKeyFGDKDBIFIUPVRM-UHFFFAOYSA-N
MW220.29 g/mol
LogP1.06
Rot. Bonds1

About 5-ethyl-3,3a-dimethyl-3,5,6,6a-tetrahydrofuro[3,2-c]oxathiole 1,1-dioxide

5-ethyl-3,3a-dimethyl-3,5,6,6a-tetrahydrofuro[3,2-c]oxathiole 1,1-dioxide (PubChem CID 147494307) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is 5-ethyl-3,3a-dimethyl-3,5,6,6a-tetrahydrofuro[3,2-c]oxathiole 1,1-dioxide.

Molecular Properties

Compound Name5-ethyl-3,3a-dimethyl-3,5,6,6a-tetrahydrofuro[3,2-c]oxathiole 1,1-dioxide
PubChem CID147494307
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name5-ethyl-3,3a-dimethyl-3,5,6,6a-tetrahydrofuro[3,2-c]oxathiole 1,1-dioxide
SMILESCCC1CC2C(C)(O1)C(C)OS2(=O)=O
InChIInChI=1S/C9H16O4S/c1-4-7-5-8-9(3,12-7)6(2)13-14(8,10)11/h6-8H,4-5H2,1-3H3
InChIKeyFGDKDBIFIUPVRM-UHFFFAOYSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-ethyl-3,3a-dimethyl-3,5,6,6a-tetrahydrofuro[3,2-c]oxathiole 1,1-dioxide with MolForge

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Related Compounds

1-(4-ethyl-2,6-dimethyl-1,3-dioxan-2-yl)-N-methylmethanamine
CID 54256172
(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
CID 59093862
4-methyl-6-[(6-methyl-2,2-dioxo-1,3,2-dioxathian-4-yl)methyl]-1,3,2-dioxathiane 2,2-dioxide
CID 146363994
(3R,4S)-4-ethyl-3-methyloxathietane 2,2-dioxide
CID 10820717
2-cyclopropyl-2,3-dimethyloxirane
CID 173434239
5-ethyl-3,5-dimethyl-3,3a,6,6a-tetrahydrofuro[3,2-c]oxathiole 1,1-dioxide
CID 147725482
actinium;(6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl)methanol
CID 18716206
tetrakis(2-ethyloxirane);methane
CID 162010408
2,4-diethyl-2-methyl-1,3-dioxolane
CID 59435311
(1,2-dimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-7-yl)methanol
CID 118104085
(4S,6R)-4-ethyl-2,2-dimethyl-6-(3-methylbutyl)-1,3-dioxane
CID 59873114
ethane;2-ethyloxirane;hexane
CID 91113410

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3,3a-dimethyl-3,5,6,6a-tetrahydrofuro[3,2-c]oxathiole 1,1-dioxide?
The IUPAC name of 5-ethyl-3,3a-dimethyl-3,5,6,6a-tetrahydrofuro[3,2-c]oxathiole 1,1-dioxide (CID 147494307) is 5-ethyl-3,3a-dimethyl-3,5,6,6a-tetrahydrofuro[3,2-c]oxathiole 1,1-dioxide.
What is the SMILES notation for 5-ethyl-3,3a-dimethyl-3,5,6,6a-tetrahydrofuro[3,2-c]oxathiole 1,1-dioxide?
The canonical SMILES for 5-ethyl-3,3a-dimethyl-3,5,6,6a-tetrahydrofuro[3,2-c]oxathiole 1,1-dioxide is CCC1CC2C(C)(O1)C(C)OS2(=O)=O.
What is the InChIKey of 5-ethyl-3,3a-dimethyl-3,5,6,6a-tetrahydrofuro[3,2-c]oxathiole 1,1-dioxide?
The InChIKey is FGDKDBIFIUPVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-4-7-5-8-9(3,12-7)6(2)13-14(8,10)11/h6-8H,4-5H2,1-3H3.
What are the key properties of 5-ethyl-3,3a-dimethyl-3,5,6,6a-tetrahydrofuro[3,2-c]oxathiole 1,1-dioxide?
5-ethyl-3,3a-dimethyl-3,5,6,6a-tetrahydrofuro[3,2-c]oxathiole 1,1-dioxide has a molecular weight of 220.29 g/mol, XLogP of 1.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3,3a-dimethyl-3,5,6,6a-tetrahydrofuro[3,2-c]oxathiole 1,1-dioxide is sourced from PubChem (CID 147494307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).