3-methylbut-2-enyl sulfite

C5H9O3S- — CID 118684404

IUPAC3-methylbut-2-enyl sulfite
SMILESCC(C)=CCOS(=O)[O-]
InChIInChI=1S/C5H10O3S/c1-5(2)3-4-8-9(6)7/h3H,4H2,1-2H3,(H,6,7)/p-1
InChIKeyBRJBZWALZPTLDV-UHFFFAOYSA-M
MW149.19 g/mol
LogP0.76
Rot. Bonds3

About 3-methylbut-2-enyl sulfite

3-methylbut-2-enyl sulfite (PubChem CID 118684404) has the molecular formula C5H9O3S- and a molecular weight of 149.19 g/mol. Its IUPAC name is 3-methylbut-2-enyl sulfite.

Molecular Properties

Compound Name3-methylbut-2-enyl sulfite
PubChem CID118684404
Molecular FormulaC5H9O3S-
Molecular Weight149.19 g/mol
Exact Mass149.03
IUPAC Name3-methylbut-2-enyl sulfite
SMILESCC(C)=CCOS(=O)[O-]
InChIInChI=1S/C5H10O3S/c1-5(2)3-4-8-9(6)7/h3H,4H2,1-2H3,(H,6,7)/p-1
InChIKeyBRJBZWALZPTLDV-UHFFFAOYSA-M
XLogP0.76
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl sulfite?
The IUPAC name of 3-methylbut-2-enyl sulfite (CID 118684404) is 3-methylbut-2-enyl sulfite.
What is the SMILES notation for 3-methylbut-2-enyl sulfite?
The canonical SMILES for 3-methylbut-2-enyl sulfite is CC(C)=CCOS(=O)[O-].
What is the InChIKey of 3-methylbut-2-enyl sulfite?
The InChIKey is BRJBZWALZPTLDV-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10O3S/c1-5(2)3-4-8-9(6)7/h3H,4H2,1-2H3,(H,6,7)/p-1.
What are the key properties of 3-methylbut-2-enyl sulfite?
3-methylbut-2-enyl sulfite has a molecular weight of 149.19 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl sulfite is sourced from PubChem (CID 118684404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).