5-ethyl-3,6-dimethyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-c]oxathiole 1,1-dioxide

C9H16O4S — CID 154558058

IUPAC5-ethyl-3,6-dimethyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-c]oxathiole 1,1-dioxide
SMILESCCC1OC2C(C)OS(=O)(=O)C2C1C
InChIInChI=1S/C9H16O4S/c1-4-7-5(2)9-8(12-7)6(3)13-14(9,10)11/h5-9H,4H2,1-3H3
InChIKeyNGYOGBZTXAUENJ-UHFFFAOYSA-N
MW220.29 g/mol
LogP0.92
Rot. Bonds1

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

5-ethyl-3,6-dimethyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-c]oxathiole 1,1-dioxide (PubChem CID 154558058) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is 5-ethyl-3,6-dimethyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-c]oxathiole 1,1-dioxide.

Molecular Properties

Compound Name5-ethyl-3,6-dimethyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-c]oxathiole 1,1-dioxide
PubChem CID154558058
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name5-ethyl-3,6-dimethyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-c]oxathiole 1,1-dioxide
SMILESCCC1OC2C(C)OS(=O)(=O)C2C1C
InChIInChI=1S/C9H16O4S/c1-4-7-5(2)9-8(12-7)6(3)13-14(9,10)11/h5-9H,4H2,1-3H3
InChIKeyNGYOGBZTXAUENJ-UHFFFAOYSA-N
XLogP0.92
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 ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(3R,4S)-4-ethyl-3-methyloxathietane 2,2-dioxide
CID 10820717
(4R,5R)-2-bromo-5-ethyl-3,4-dimethyloxolane
CID 59426770
(2S,3S)-2-ethyl-3,4,5-trimethyloxolane
CID 59088156
(2S,3R,4S,5S,6R)-2-ethyl-3,4,5,6-tetramethyloxane
CID 59944457
(3S,4R,6S)-2-ethyl-3,4,5,6-tetramethyloxane
CID 91273556
(3S,6S)-2-ethyl-3,4,5,6-tetramethyloxane
CID 91456258
(3R,4S,6S)-2-ethyl-3,4,5,6-tetramethyloxane
CID 90919001
(3R,5S)-6-ethyl-2,5-dimethyloxane-3,4-diol
CID 142172464
(2S,4S,5R)-6-ethyl-2,5-dimethyloxane-3,4-diol
CID 59046301
[(2R,3S,4S,5S)-5-acetyloxy-2-ethyl-3,6-dimethyloxan-4-yl] acetate
CID 121295685
5-ethyl-3-methyl-1,1-dioxo-3,3a,4,5,6,6a-hexahydrocyclopenta[c]oxathiole-6-carbonitrile
CID 147489916
2-bromo-5-ethyl-3-(18F)fluoro-4-methyloxolane
CID 59976757

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3,6-dimethyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-c]oxathiole 1,1-dioxide?
The IUPAC name of 5-ethyl-3,6-dimethyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-c]oxathiole 1,1-dioxide (CID 154558058) is 5-ethyl-3,6-dimethyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-c]oxathiole 1,1-dioxide.
What is the SMILES notation for 5-ethyl-3,6-dimethyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-c]oxathiole 1,1-dioxide?
The canonical SMILES for 5-ethyl-3,6-dimethyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-c]oxathiole 1,1-dioxide is CCC1OC2C(C)OS(=O)(=O)C2C1C.
What is the InChIKey of 5-ethyl-3,6-dimethyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-c]oxathiole 1,1-dioxide?
The InChIKey is NGYOGBZTXAUENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-4-7-5(2)9-8(12-7)6(3)13-14(9,10)11/h5-9H,4H2,1-3H3.
What are the key properties of 5-ethyl-3,6-dimethyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-c]oxathiole 1,1-dioxide?
5-ethyl-3,6-dimethyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-c]oxathiole 1,1-dioxide has a molecular weight of 220.29 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3,6-dimethyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-c]oxathiole 1,1-dioxide is sourced from PubChem (CID 154558058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).