4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole

C9H16O2S — CID 76759933

IUPAC4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
SMILESCCC1SCC2OC(C)(C)OC21
InChIInChI=1S/C9H16O2S/c1-4-7-8-6(5-12-7)10-9(2,3)11-8/h6-8H,4-5H2,1-3H3
InChIKeyLJSKIMKRTDPPFG-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.03
Rot. Bonds1

About 4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole

4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole (PubChem CID 76759933) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
PubChem CID76759933
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
SMILESCCC1SCC2OC(C)(C)OC21
InChIInChI=1S/C9H16O2S/c1-4-7-8-6(5-12-7)10-9(2,3)11-8/h6-8H,4-5H2,1-3H3
InChIKeyLJSKIMKRTDPPFG-UHFFFAOYSA-N
XLogP2.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole?
The IUPAC name of 4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole (CID 76759933) is 4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole.
What is the SMILES notation for 4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole?
The canonical SMILES for 4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole is CCC1SCC2OC(C)(C)OC21.
What is the InChIKey of 4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole?
The InChIKey is LJSKIMKRTDPPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-4-7-8-6(5-12-7)10-9(2,3)11-8/h6-8H,4-5H2,1-3H3.
What are the key properties of 4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole?
4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole has a molecular weight of 188.29 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole is sourced from PubChem (CID 76759933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).