3,3-dimethylbutyl sulfite

C6H13O3S- — CID 57078712

IUPAC3,3-dimethylbutyl sulfite
SMILESCC(C)(C)CCOS(=O)[O-]
InChIInChI=1S/C6H14O3S/c1-6(2,3)4-5-9-10(7)8/h4-5H2,1-3H3,(H,7,8)/p-1
InChIKeyVOFHGGSCUZTPCX-UHFFFAOYSA-M
MW165.23 g/mol
LogP1.23
Rot. Bonds3

About 3,3-dimethylbutyl sulfite

3,3-dimethylbutyl sulfite (PubChem CID 57078712) has the molecular formula C6H13O3S- and a molecular weight of 165.23 g/mol. Its IUPAC name is 3,3-dimethylbutyl sulfite.

Molecular Properties

Compound Name3,3-dimethylbutyl sulfite
PubChem CID57078712
Molecular FormulaC6H13O3S-
Molecular Weight165.23 g/mol
Exact Mass165.06
IUPAC Name3,3-dimethylbutyl sulfite
SMILESCC(C)(C)CCOS(=O)[O-]
InChIInChI=1S/C6H14O3S/c1-6(2,3)4-5-9-10(7)8/h4-5H2,1-3H3,(H,7,8)/p-1
InChIKeyVOFHGGSCUZTPCX-UHFFFAOYSA-M
XLogP1.23
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl sulfite?
The IUPAC name of 3,3-dimethylbutyl sulfite (CID 57078712) is 3,3-dimethylbutyl sulfite.
What is the SMILES notation for 3,3-dimethylbutyl sulfite?
The canonical SMILES for 3,3-dimethylbutyl sulfite is CC(C)(C)CCOS(=O)[O-].
What is the InChIKey of 3,3-dimethylbutyl sulfite?
The InChIKey is VOFHGGSCUZTPCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14O3S/c1-6(2,3)4-5-9-10(7)8/h4-5H2,1-3H3,(H,7,8)/p-1.
What are the key properties of 3,3-dimethylbutyl sulfite?
3,3-dimethylbutyl sulfite has a molecular weight of 165.23 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl sulfite is sourced from PubChem (CID 57078712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).