2,3-dimethylbutan-2-yl hydrogen sulfite

C6H14O3S — CID 57072346

IUPAC2,3-dimethylbutan-2-yl hydrogen sulfite
SMILESCC(C)C(C)(C)OS(=O)O
InChIInChI=1S/C6H14O3S/c1-5(2)6(3,4)9-10(7)8/h5H,1-4H3,(H,7,8)
InChIKeyPXPZLAFDRJJIKX-UHFFFAOYSA-N
MW166.24 g/mol
LogP1.57
Rot. Bonds3

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

2,3-dimethylbutan-2-yl hydrogen sulfite (PubChem CID 57072346) has the molecular formula C6H14O3S and a molecular weight of 166.24 g/mol. Its IUPAC name is 2,3-dimethylbutan-2-yl hydrogen sulfite.

Molecular Properties

Compound Name2,3-dimethylbutan-2-yl hydrogen sulfite
PubChem CID57072346
Molecular FormulaC6H14O3S
Molecular Weight166.24 g/mol
Exact Mass166.07
IUPAC Name2,3-dimethylbutan-2-yl hydrogen sulfite
SMILESCC(C)C(C)(C)OS(=O)O
InChIInChI=1S/C6H14O3S/c1-5(2)6(3,4)9-10(7)8/h5H,1-4H3,(H,7,8)
InChIKeyPXPZLAFDRJJIKX-UHFFFAOYSA-N
XLogP1.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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 2,3-dimethylbutan-2-yl hydrogen sulfite?
The IUPAC name of 2,3-dimethylbutan-2-yl hydrogen sulfite (CID 57072346) is 2,3-dimethylbutan-2-yl hydrogen sulfite.
What is the SMILES notation for 2,3-dimethylbutan-2-yl hydrogen sulfite?
The canonical SMILES for 2,3-dimethylbutan-2-yl hydrogen sulfite is CC(C)C(C)(C)OS(=O)O.
What is the InChIKey of 2,3-dimethylbutan-2-yl hydrogen sulfite?
The InChIKey is PXPZLAFDRJJIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3S/c1-5(2)6(3,4)9-10(7)8/h5H,1-4H3,(H,7,8).
What are the key properties of 2,3-dimethylbutan-2-yl hydrogen sulfite?
2,3-dimethylbutan-2-yl hydrogen sulfite has a molecular weight of 166.24 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutan-2-yl hydrogen sulfite is sourced from PubChem (CID 57072346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).