dibutan-2-yl sulfite

C8H18O3S — CID 545722

IUPACdibutan-2-yl sulfite
SMILESCCC(C)OS(=O)OC(C)CC
InChIInChI=1S/C8H18O3S/c1-5-7(3)10-12(9)11-8(4)6-2/h7-8H,5-6H2,1-4H3
InChIKeyRZIOGLWQPURKKN-UHFFFAOYSA-N
MW194.30 g/mol
LogP2.20
Rot. Bonds6

About dibutan-2-yl sulfite

dibutan-2-yl sulfite (PubChem CID 545722) has the molecular formula C8H18O3S and a molecular weight of 194.30 g/mol. Its IUPAC name is dibutan-2-yl sulfite.

Molecular Properties

Compound Namedibutan-2-yl sulfite
PubChem CID545722
Molecular FormulaC8H18O3S
Molecular Weight194.30 g/mol
Exact Mass194.10
IUPAC Namedibutan-2-yl sulfite
SMILESCCC(C)OS(=O)OC(C)CC
InChIInChI=1S/C8H18O3S/c1-5-7(3)10-12(9)11-8(4)6-2/h7-8H,5-6H2,1-4H3
InChIKeyRZIOGLWQPURKKN-UHFFFAOYSA-N
XLogP2.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

bis(2-methylbutyl) sulfite
CID 87261553
azane;2-butan-2-yloxybutane
CID 87187028
butan-2-yloxymercury
CID 144602861
[(2R)-butan-2-yl] [(2S)-butan-2-yl] carbonate
CID 173085312
tributan-2-yl phosphate
CID 11482502
methane;2-methoxybutane
CID 162124465
CID 173228118
CID 173228118
butan-2-yloxyalumane
CID 173404497
propan-2-yl propyl sulfite
CID 134895903
butan-2-yl 4-methyl-2-methylidenepentanoate
CID 87812068
pentan-3-yl sulfite
CID 57040863
2-butan-2-yloxybutane;ethanol
CID 88614162

Frequently Asked Questions

What is the IUPAC name of dibutan-2-yl sulfite?
The IUPAC name of dibutan-2-yl sulfite (CID 545722) is dibutan-2-yl sulfite.
What is the SMILES notation for dibutan-2-yl sulfite?
The canonical SMILES for dibutan-2-yl sulfite is CCC(C)OS(=O)OC(C)CC.
What is the InChIKey of dibutan-2-yl sulfite?
The InChIKey is RZIOGLWQPURKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3S/c1-5-7(3)10-12(9)11-8(4)6-2/h7-8H,5-6H2,1-4H3.
What are the key properties of dibutan-2-yl sulfite?
dibutan-2-yl sulfite has a molecular weight of 194.30 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dibutan-2-yl sulfite is sourced from PubChem (CID 545722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).