3-methylbutanoyl sulfite

C5H9O4S- — CID 91281137

IUPAC3-methylbutanoyl sulfite
SMILESCC(C)CC(=O)OS(=O)[O-]
InChIInChI=1S/C5H10O4S/c1-4(2)3-5(6)9-10(7)8/h4H,3H2,1-2H3,(H,7,8)/p-1
InChIKeyHTYWKLVZGJWFIG-UHFFFAOYSA-M
MW165.19 g/mol
LogP0.37
Rot. Bonds3

About 3-methylbutanoyl sulfite

3-methylbutanoyl sulfite (PubChem CID 91281137) has the molecular formula C5H9O4S- and a molecular weight of 165.19 g/mol. Its IUPAC name is 3-methylbutanoyl sulfite.

Molecular Properties

Compound Name3-methylbutanoyl sulfite
PubChem CID91281137
Molecular FormulaC5H9O4S-
Molecular Weight165.19 g/mol
Exact Mass165.02
IUPAC Name3-methylbutanoyl sulfite
SMILESCC(C)CC(=O)OS(=O)[O-]
InChIInChI=1S/C5H10O4S/c1-4(2)3-5(6)9-10(7)8/h4H,3H2,1-2H3,(H,7,8)/p-1
InChIKeyHTYWKLVZGJWFIG-UHFFFAOYSA-M
XLogP0.37
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methylbutanoyl sulfite?
The IUPAC name of 3-methylbutanoyl sulfite (CID 91281137) is 3-methylbutanoyl sulfite.
What is the SMILES notation for 3-methylbutanoyl sulfite?
The canonical SMILES for 3-methylbutanoyl sulfite is CC(C)CC(=O)OS(=O)[O-].
What is the InChIKey of 3-methylbutanoyl sulfite?
The InChIKey is HTYWKLVZGJWFIG-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10O4S/c1-4(2)3-5(6)9-10(7)8/h4H,3H2,1-2H3,(H,7,8)/p-1.
What are the key properties of 3-methylbutanoyl sulfite?
3-methylbutanoyl sulfite has a molecular weight of 165.19 g/mol, XLogP of 0.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutanoyl sulfite is sourced from PubChem (CID 91281137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).