4-methylpentan-2-yl sulfite

C6H13O3S- — CID 57157047

IUPAC4-methylpentan-2-yl sulfite
SMILESCC(C)CC(C)OS(=O)[O-]
InChIInChI=1S/C6H14O3S/c1-5(2)4-6(3)9-10(7)8/h5-6H,4H2,1-3H3,(H,7,8)/p-1
InChIKeyMWMIEIFITKAAOX-UHFFFAOYSA-M
MW165.23 g/mol
LogP1.23
Rot. Bonds4

About 4-methylpentan-2-yl sulfite

4-methylpentan-2-yl sulfite (PubChem CID 57157047) has the molecular formula C6H13O3S- and a molecular weight of 165.23 g/mol. Its IUPAC name is 4-methylpentan-2-yl sulfite.

Molecular Properties

Compound Name4-methylpentan-2-yl sulfite
PubChem CID57157047
Molecular FormulaC6H13O3S-
Molecular Weight165.23 g/mol
Exact Mass165.06
IUPAC Name4-methylpentan-2-yl sulfite
SMILESCC(C)CC(C)OS(=O)[O-]
InChIInChI=1S/C6H14O3S/c1-5(2)4-6(3)9-10(7)8/h5-6H,4H2,1-3H3,(H,7,8)/p-1
InChIKeyMWMIEIFITKAAOX-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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Related Compounds

1-aminopropan-2-yl sulfite
CID 174396129
1-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propan-2-yl sulfite
CID 138635010
pentan-3-yl sulfite
CID 57040863
2-(4-methylpentan-2-yloxy)-2-oxoethanesulfinate
CID 91053919
1-(2-methylprop-2-enoyloxy)propan-2-yl sulfite
CID 175560298
3-methylbutanoyl sulfite
CID 91281137
[(2S)-1-(cyclohexylamino)propan-2-yl] sulfite
CID 174687720
1-hydroxypropyl sulfite
CID 20545655
(4S)-2-methyl-4-propan-2-yloxypentane
CID 155647514
2,4-dimethylpentane
CID 157050020
[1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] sulfite
CID 118684443
1-chloropentyl sulfite
CID 174423721

Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-yl sulfite?
The IUPAC name of 4-methylpentan-2-yl sulfite (CID 57157047) is 4-methylpentan-2-yl sulfite.
What is the SMILES notation for 4-methylpentan-2-yl sulfite?
The canonical SMILES for 4-methylpentan-2-yl sulfite is CC(C)CC(C)OS(=O)[O-].
What is the InChIKey of 4-methylpentan-2-yl sulfite?
The InChIKey is MWMIEIFITKAAOX-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14O3S/c1-5(2)4-6(3)9-10(7)8/h5-6H,4H2,1-3H3,(H,7,8)/p-1.
What are the key properties of 4-methylpentan-2-yl sulfite?
4-methylpentan-2-yl 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 4-methylpentan-2-yl sulfite is sourced from PubChem (CID 57157047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).