2,2,5-trimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-5-ium

C8H15O2S+ — CID 140854908

IUPAC2,2,5-trimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-5-ium
SMILESC[S+]1CC2OC(C)(C)OC2C1
InChIInChI=1S/C8H15O2S/c1-8(2)9-6-4-11(3)5-7(6)10-8/h6-7H,4-5H2,1-3H3/q+1
InChIKeyKTJQWCTXCNZARM-UHFFFAOYSA-N
MW175.27 g/mol
LogP0.77
Rot. Bonds

About 2,2,5-trimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-5-ium

2,2,5-trimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-5-ium (PubChem CID 140854908) has the molecular formula C8H15O2S+ and a molecular weight of 175.27 g/mol. Its IUPAC name is 2,2,5-trimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-5-ium.

Molecular Properties

Compound Name2,2,5-trimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-5-ium
PubChem CID140854908
Molecular FormulaC8H15O2S+
Molecular Weight175.27 g/mol
Exact Mass175.08
IUPAC Name2,2,5-trimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-5-ium
SMILESC[S+]1CC2OC(C)(C)OC2C1
InChIInChI=1S/C8H15O2S/c1-8(2)9-6-4-11(3)5-7(6)10-8/h6-7H,4-5H2,1-3H3/q+1
InChIKeyKTJQWCTXCNZARM-UHFFFAOYSA-N
XLogP0.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze 2,2,5-trimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-5-ium with MolForge

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Related Compounds

2,2-Dimethyltetrahydrothieno[3,4-d][1,3]dioxole 5,5-dioxide
CID 282952
Tetrahydrothieno[3,4-d][1,3]dioxol-2-one
CID 327188
(3aS,4R,6R,6aS)-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
CID 11148166
(3aS,4R,6R,6aS)-4,6-diethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
CID 134992485
1,4-Dioxa-7-thiaspiro[4.4]nonane
CID 2779018
2,2-Dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole 5-oxide
CID 5254893
S-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate
CID 10261930
S-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] ethanethioate
CID 13923876
(3aS,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
CID 15869435
Thieno[3,4-d]-1,3-dioxol-4-ol, tetrahydro-2,2-dimethyl-, 4-acetate, (3aR,6aS)-
CID 16735502
S-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate
CID 53960485
(3aS,4R)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
CID 58320978

Frequently Asked Questions

What is the IUPAC name of 2,2,5-trimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-5-ium?
The IUPAC name of 2,2,5-trimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-5-ium (CID 140854908) is 2,2,5-trimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-5-ium.
What is the SMILES notation for 2,2,5-trimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-5-ium?
The canonical SMILES for 2,2,5-trimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-5-ium is C[S+]1CC2OC(C)(C)OC2C1.
What is the InChIKey of 2,2,5-trimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-5-ium?
The InChIKey is KTJQWCTXCNZARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15O2S/c1-8(2)9-6-4-11(3)5-7(6)10-8/h6-7H,4-5H2,1-3H3/q+1.
What are the key properties of 2,2,5-trimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-5-ium?
2,2,5-trimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-5-ium has a molecular weight of 175.27 g/mol, XLogP of 0.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-5-ium is sourced from PubChem (CID 140854908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).