2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole 5-oxide

C7H12O3S — CID 5254893

IUPAC2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole 5-oxide
SMILESCC1(C)OC2CS(=O)CC2O1
InChIInChI=1S/C7H12O3S/c1-7(2)9-5-3-11(8)4-6(5)10-7/h5-6H,3-4H2,1-2H3
InChIKeyCQCCWYZETLKIHQ-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.27
Rot. Bonds

About 2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole 5-oxide

2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole 5-oxide (PubChem CID 5254893) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole 5-oxide.

Molecular Properties

Compound Name2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole 5-oxide
PubChem CID5254893
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole 5-oxide
SMILESCC1(C)OC2CS(=O)CC2O1
InChIInChI=1S/C7H12O3S/c1-7(2)9-5-3-11(8)4-6(5)10-7/h5-6H,3-4H2,1-2H3
InChIKeyCQCCWYZETLKIHQ-UHFFFAOYSA-N
XLogP0.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole 5-oxide?
The IUPAC name of 2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole 5-oxide (CID 5254893) is 2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole 5-oxide.
What is the SMILES notation for 2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole 5-oxide?
The canonical SMILES for 2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole 5-oxide is CC1(C)OC2CS(=O)CC2O1.
What is the InChIKey of 2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole 5-oxide?
The InChIKey is CQCCWYZETLKIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-7(2)9-5-3-11(8)4-6(5)10-7/h5-6H,3-4H2,1-2H3.
What are the key properties of 2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole 5-oxide?
2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole 5-oxide has a molecular weight of 176.24 g/mol, XLogP of 0.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole 5-oxide is sourced from PubChem (CID 5254893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).