(3aS,4R,5S,6aR)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole 5-oxide

C9H16O3S — CID 158089697

IUPAC(3aS,4R,5S,6aR)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole 5-oxide
SMILESCC[C@@H]1[C@H]2OC(C)(C)O[C@H]2C[S@@]1=O
InChIInChI=1S/C9H16O3S/c1-4-7-8-6(5-13(7)10)11-9(2,3)12-8/h6-8H,4-5H2,1-3H3/t6-,7+,8-,13-/m0/s1
InChIKeyIPIXQGDUKCIUSJ-BLDDZIHTSA-N
MW204.29 g/mol
LogP1.05
Rot. Bonds1

About (3aS,4R,5S,6aR)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole 5-oxide

(3aS,4R,5S,6aR)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole 5-oxide (PubChem CID 158089697) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is (3aS,4R,5S,6aR)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole 5-oxide.

Molecular Properties

Compound Name(3aS,4R,5S,6aR)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole 5-oxide
PubChem CID158089697
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name(3aS,4R,5S,6aR)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole 5-oxide
SMILESCC[C@@H]1[C@H]2OC(C)(C)O[C@H]2C[S@@]1=O
InChIInChI=1S/C9H16O3S/c1-4-7-8-6(5-13(7)10)11-9(2,3)12-8/h6-8H,4-5H2,1-3H3/t6-,7+,8-,13-/m0/s1
InChIKeyIPIXQGDUKCIUSJ-BLDDZIHTSA-N
XLogP1.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5S,6aR)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole 5-oxide?
The IUPAC name of (3aS,4R,5S,6aR)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole 5-oxide (CID 158089697) is (3aS,4R,5S,6aR)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole 5-oxide.
What is the SMILES notation for (3aS,4R,5S,6aR)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole 5-oxide?
The canonical SMILES for (3aS,4R,5S,6aR)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole 5-oxide is CC[C@@H]1[C@H]2OC(C)(C)O[C@H]2C[S@@]1=O.
What is the InChIKey of (3aS,4R,5S,6aR)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole 5-oxide?
The InChIKey is IPIXQGDUKCIUSJ-BLDDZIHTSA-N. The full InChI is InChI=1S/C9H16O3S/c1-4-7-8-6(5-13(7)10)11-9(2,3)12-8/h6-8H,4-5H2,1-3H3/t6-,7+,8-,13-/m0/s1.
What are the key properties of (3aS,4R,5S,6aR)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole 5-oxide?
(3aS,4R,5S,6aR)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole 5-oxide has a molecular weight of 204.29 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5S,6aR)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole 5-oxide is sourced from PubChem (CID 158089697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).