(3aR,5R,6aS)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxole 5-oxide

C8H14O3S — CID 71625240

IUPAC(3aR,5R,6aS)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxole 5-oxide
SMILESCC1(C)O[C@@H]2C[S@@](=O)C[C@]2(C)O1
InChIInChI=1S/C8H14O3S/c1-7(2)10-6-4-12(9)5-8(6,3)11-7/h6H,4-5H2,1-3H3/t6-,8+,12-/m1/s1
InChIKeyQQLYMCONJFYGEH-UTMSNSNXSA-N
MW190.26 g/mol
LogP0.66
Rot. Bonds

About (3aR,5R,6aS)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxole 5-oxide

(3aR,5R,6aS)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxole 5-oxide (PubChem CID 71625240) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is (3aR,5R,6aS)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxole 5-oxide.

Molecular Properties

Compound Name(3aR,5R,6aS)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxole 5-oxide
PubChem CID71625240
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name(3aR,5R,6aS)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxole 5-oxide
SMILESCC1(C)O[C@@H]2C[S@@](=O)C[C@]2(C)O1
InChIInChI=1S/C8H14O3S/c1-7(2)10-6-4-12(9)5-8(6,3)11-7/h6H,4-5H2,1-3H3/t6-,8+,12-/m1/s1
InChIKeyQQLYMCONJFYGEH-UTMSNSNXSA-N
XLogP0.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6aS)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxole 5-oxide?
The IUPAC name of (3aR,5R,6aS)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxole 5-oxide (CID 71625240) is (3aR,5R,6aS)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxole 5-oxide.
What is the SMILES notation for (3aR,5R,6aS)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxole 5-oxide?
The canonical SMILES for (3aR,5R,6aS)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxole 5-oxide is CC1(C)O[C@@H]2C[S@@](=O)C[C@]2(C)O1.
What is the InChIKey of (3aR,5R,6aS)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxole 5-oxide?
The InChIKey is QQLYMCONJFYGEH-UTMSNSNXSA-N. The full InChI is InChI=1S/C8H14O3S/c1-7(2)10-6-4-12(9)5-8(6,3)11-7/h6H,4-5H2,1-3H3/t6-,8+,12-/m1/s1.
What are the key properties of (3aR,5R,6aS)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxole 5-oxide?
(3aR,5R,6aS)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxole 5-oxide has a molecular weight of 190.26 g/mol, XLogP of 0.66, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6aS)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxole 5-oxide is sourced from PubChem (CID 71625240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).