3,3-dimethylbutan-2-yl hydrogen sulfite

C6H14O3S — CID 57224980

IUPAC3,3-dimethylbutan-2-yl hydrogen 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)
InChIKeyGCKSEXLAAQZCHI-UHFFFAOYSA-N
MW166.24 g/mol
LogP1.57
Rot. Bonds2

About 3,3-dimethylbutan-2-yl hydrogen sulfite

3,3-dimethylbutan-2-yl hydrogen sulfite (PubChem CID 57224980) has the molecular formula C6H14O3S and a molecular weight of 166.24 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-yl hydrogen sulfite.

Molecular Properties

Compound Name3,3-dimethylbutan-2-yl hydrogen sulfite
PubChem CID57224980
Molecular FormulaC6H14O3S
Molecular Weight166.24 g/mol
Exact Mass166.07
IUPAC Name3,3-dimethylbutan-2-yl hydrogen 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)
InChIKeyGCKSEXLAAQZCHI-UHFFFAOYSA-N
XLogP1.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.24
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-2-yl hydrogen sulfite?
The IUPAC name of 3,3-dimethylbutan-2-yl hydrogen sulfite (CID 57224980) is 3,3-dimethylbutan-2-yl hydrogen sulfite.
What is the SMILES notation for 3,3-dimethylbutan-2-yl hydrogen sulfite?
The canonical SMILES for 3,3-dimethylbutan-2-yl hydrogen sulfite is CC(OS(=O)O)C(C)(C)C.
What is the InChIKey of 3,3-dimethylbutan-2-yl hydrogen sulfite?
The InChIKey is GCKSEXLAAQZCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3S/c1-5(6(2,3)4)9-10(7)8/h5H,1-4H3,(H,7,8).
What are the key properties of 3,3-dimethylbutan-2-yl hydrogen sulfite?
3,3-dimethylbutan-2-yl hydrogen sulfite has a molecular weight of 166.24 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutan-2-yl hydrogen sulfite is sourced from PubChem (CID 57224980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).