3,3-dimethylbutan-2-yl sulfite

C6H13O3S- — CID 57224979

IUPAC3,3-dimethylbutan-2-yl sulfite
SMILESCC(OS(=O)[O-])C(C)(C)C
InChIInChI=1S/C6H14O3S/c1-5(6(2,3)4)9-10(7)8/h5H,1-4H3,(H,7,8)/p-1
InChIKeyGCKSEXLAAQZCHI-UHFFFAOYSA-M
MW165.23 g/mol
LogP1.23
Rot. Bonds2

About 3,3-dimethylbutan-2-yl sulfite

3,3-dimethylbutan-2-yl sulfite (PubChem CID 57224979) has the molecular formula C6H13O3S- and a molecular weight of 165.23 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-yl sulfite.

Molecular Properties

Compound Name3,3-dimethylbutan-2-yl sulfite
PubChem CID57224979
Molecular FormulaC6H13O3S-
Molecular Weight165.23 g/mol
Exact Mass165.06
IUPAC Name3,3-dimethylbutan-2-yl sulfite
SMILESCC(OS(=O)[O-])C(C)(C)C
InChIInChI=1S/C6H14O3S/c1-5(6(2,3)4)9-10(7)8/h5H,1-4H3,(H,7,8)/p-1
InChIKeyGCKSEXLAAQZCHI-UHFFFAOYSA-M
XLogP1.23
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.23
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-t-Butyl-[1,3,2]dioxathiolane-2-oxide
CID 129864081
4,5,5-Trimethyl-1,3,2-dioxathiane 2-oxide
CID 12896265
3,3-Dimethylbutyl sulfite
CID 57078712
2,2-Dimethylbutyl sulfite
CID 57290640
3-Methylbutan-2-yl sulfite
CID 57312381
3,3-Dimethylbutan-2-olate
CID 59342742
3,3-Dimethylbutan-2-yl hydrogen sulfate
CID 88301069
[(2R)-3,3-dimethylbutan-2-yl] hydrogen sulfate
CID 132042486
(2R,4R)-4,5,5-trimethyl-1,3,2-dioxathiane 2-oxide
CID 12896266
(2R,4S)-4,5,5-trimethyl-1,3,2-dioxathiane 2-oxide
CID 12896267
3,3-Dimethylbutan-2-yl hydrogen sulfite
CID 57224980
CID 101002331
CID 101002331

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-2-yl sulfite?
The IUPAC name of 3,3-dimethylbutan-2-yl sulfite (CID 57224979) is 3,3-dimethylbutan-2-yl sulfite.
What is the SMILES notation for 3,3-dimethylbutan-2-yl sulfite?
The canonical SMILES for 3,3-dimethylbutan-2-yl sulfite is CC(OS(=O)[O-])C(C)(C)C.
What is the InChIKey of 3,3-dimethylbutan-2-yl sulfite?
The InChIKey is GCKSEXLAAQZCHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14O3S/c1-5(6(2,3)4)9-10(7)8/h5H,1-4H3,(H,7,8)/p-1.
What are the key properties of 3,3-dimethylbutan-2-yl sulfite?
3,3-dimethylbutan-2-yl sulfite has a molecular weight of 165.23 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutan-2-yl sulfite is sourced from PubChem (CID 57224979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).