3-methylbut-2-enyl hydrogen sulfite

C5H10O3S — CID 59595523

IUPAC3-methylbut-2-enyl hydrogen 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)
InChIKeyBRJBZWALZPTLDV-UHFFFAOYSA-N
MW150.20 g/mol
LogP1.11
Rot. Bonds3

About 3-methylbut-2-enyl hydrogen sulfite

3-methylbut-2-enyl hydrogen sulfite (PubChem CID 59595523) has the molecular formula C5H10O3S and a molecular weight of 150.20 g/mol. Its IUPAC name is 3-methylbut-2-enyl hydrogen sulfite.

Molecular Properties

Compound Name3-methylbut-2-enyl hydrogen sulfite
PubChem CID59595523
Molecular FormulaC5H10O3S
Molecular Weight150.20 g/mol
Exact Mass150.04
IUPAC Name3-methylbut-2-enyl hydrogen 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)
InChIKeyBRJBZWALZPTLDV-UHFFFAOYSA-N
XLogP1.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.20
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 hydrogen sulfite?
The IUPAC name of 3-methylbut-2-enyl hydrogen sulfite (CID 59595523) is 3-methylbut-2-enyl hydrogen sulfite.
What is the SMILES notation for 3-methylbut-2-enyl hydrogen sulfite?
The canonical SMILES for 3-methylbut-2-enyl hydrogen sulfite is CC(C)=CCOS(=O)O.
What is the InChIKey of 3-methylbut-2-enyl hydrogen sulfite?
The InChIKey is BRJBZWALZPTLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3S/c1-5(2)3-4-8-9(6)7/h3H,4H2,1-2H3,(H,6,7).
What are the key properties of 3-methylbut-2-enyl hydrogen sulfite?
3-methylbut-2-enyl hydrogen sulfite has a molecular weight of 150.20 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl hydrogen sulfite is sourced from PubChem (CID 59595523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).