2,2-dimethylbutyl sulfite

C6H13O3S- — CID 57290640

IUPAC2,2-dimethylbutyl sulfite
SMILESCCC(C)(C)COS(=O)[O-]
InChIInChI=1S/C6H14O3S/c1-4-6(2,3)5-9-10(7)8/h4-5H2,1-3H3,(H,7,8)/p-1
InChIKeyHGFAZURUBHOVFY-UHFFFAOYSA-M
MW165.23 g/mol
LogP1.23
Rot. Bonds4

About 2,2-dimethylbutyl sulfite

2,2-dimethylbutyl sulfite (PubChem CID 57290640) has the molecular formula C6H13O3S- and a molecular weight of 165.23 g/mol. Its IUPAC name is 2,2-dimethylbutyl sulfite.

Molecular Properties

Compound Name2,2-dimethylbutyl sulfite
PubChem CID57290640
Molecular FormulaC6H13O3S-
Molecular Weight165.23 g/mol
Exact Mass165.06
IUPAC Name2,2-dimethylbutyl sulfite
SMILESCCC(C)(C)COS(=O)[O-]
InChIInChI=1S/C6H14O3S/c1-4-6(2,3)5-9-10(7)8/h4-5H2,1-3H3,(H,7,8)/p-1
InChIKeyHGFAZURUBHOVFY-UHFFFAOYSA-M
XLogP1.23
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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 2,2-dimethylbutyl sulfite?
The IUPAC name of 2,2-dimethylbutyl sulfite (CID 57290640) is 2,2-dimethylbutyl sulfite.
What is the SMILES notation for 2,2-dimethylbutyl sulfite?
The canonical SMILES for 2,2-dimethylbutyl sulfite is CCC(C)(C)COS(=O)[O-].
What is the InChIKey of 2,2-dimethylbutyl sulfite?
The InChIKey is HGFAZURUBHOVFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14O3S/c1-4-6(2,3)5-9-10(7)8/h4-5H2,1-3H3,(H,7,8)/p-1.
What are the key properties of 2,2-dimethylbutyl sulfite?
2,2-dimethylbutyl sulfite has a molecular weight of 165.23 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutyl sulfite is sourced from PubChem (CID 57290640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).