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

C9H16O2S — CID 58320978

IUPAC(3aS,4R)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
SMILESCC[C@H]1SCC2OC(C)(C)O[C@@H]21
InChIInChI=1S/C9H16O2S/c1-4-7-8-6(5-12-7)10-9(2,3)11-8/h6-8H,4-5H2,1-3H3/t6?,7-,8+/m1/s1
InChIKeyLJSKIMKRTDPPFG-VVXQKDJTSA-N
MW188.29 g/mol
LogP2.03
Rot. Bonds1

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

(3aS,4R)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole (PubChem CID 58320978) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is (3aS,4R)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aS,4R)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
PubChem CID58320978
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name(3aS,4R)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
SMILESCC[C@H]1SCC2OC(C)(C)O[C@@H]21
InChIInChI=1S/C9H16O2S/c1-4-7-8-6(5-12-7)10-9(2,3)11-8/h6-8H,4-5H2,1-3H3/t6?,7-,8+/m1/s1
InChIKeyLJSKIMKRTDPPFG-VVXQKDJTSA-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

Analyze (3aS,4R)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole?
The IUPAC name of (3aS,4R)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole (CID 58320978) is (3aS,4R)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aS,4R)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole?
The canonical SMILES for (3aS,4R)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole is CC[C@H]1SCC2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aS,4R)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole?
The InChIKey is LJSKIMKRTDPPFG-VVXQKDJTSA-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/t6?,7-,8+/m1/s1.
What are the key properties of (3aS,4R)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole?
(3aS,4R)-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 (3aS,4R)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole is sourced from PubChem (CID 58320978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).