3-methylbutyl sulfite

C5H11O3S- — CID 22742080

IUPAC3-methylbutyl sulfite
SMILESCC(C)CCOS(=O)[O-]
InChIInChI=1S/C5H12O3S/c1-5(2)3-4-8-9(6)7/h5H,3-4H2,1-2H3,(H,6,7)/p-1
InChIKeyYYRQOXOIZXLSAL-UHFFFAOYSA-M
MW151.21 g/mol
LogP0.84
Rot. Bonds4

About 3-methylbutyl sulfite

3-methylbutyl sulfite (PubChem CID 22742080) has the molecular formula C5H11O3S- and a molecular weight of 151.21 g/mol. Its IUPAC name is 3-methylbutyl sulfite.

Molecular Properties

Compound Name3-methylbutyl sulfite
PubChem CID22742080
Molecular FormulaC5H11O3S-
Molecular Weight151.21 g/mol
Exact Mass151.04
IUPAC Name3-methylbutyl sulfite
SMILESCC(C)CCOS(=O)[O-]
InChIInChI=1S/C5H12O3S/c1-5(2)3-4-8-9(6)7/h5H,3-4H2,1-2H3,(H,6,7)/p-1
InChIKeyYYRQOXOIZXLSAL-UHFFFAOYSA-M
XLogP0.84
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 50.84
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-methylbutyl sulfite?
The IUPAC name of 3-methylbutyl sulfite (CID 22742080) is 3-methylbutyl sulfite.
What is the SMILES notation for 3-methylbutyl sulfite?
The canonical SMILES for 3-methylbutyl sulfite is CC(C)CCOS(=O)[O-].
What is the InChIKey of 3-methylbutyl sulfite?
The InChIKey is YYRQOXOIZXLSAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H12O3S/c1-5(2)3-4-8-9(6)7/h5H,3-4H2,1-2H3,(H,6,7)/p-1.
What are the key properties of 3-methylbutyl sulfite?
3-methylbutyl sulfite has a molecular weight of 151.21 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl sulfite is sourced from PubChem (CID 22742080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).