butyl prop-2-enyl sulfite

C7H14O3S — CID 22451024

IUPACbutyl prop-2-enyl sulfite
SMILESC=CCOS(=O)OCCCC
InChIInChI=1S/C7H14O3S/c1-3-5-7-10-11(8)9-6-4-2/h4H,2-3,5-7H2,1H3
InChIKeyUXVQGPHXBZCSTP-UHFFFAOYSA-N
MW178.25 g/mol
LogP1.58
Rot. Bonds7

About butyl prop-2-enyl sulfite

butyl prop-2-enyl sulfite (PubChem CID 22451024) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is butyl prop-2-enyl sulfite.

Molecular Properties

Compound Namebutyl prop-2-enyl sulfite
PubChem CID22451024
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Namebutyl prop-2-enyl sulfite
SMILESC=CCOS(=O)OCCCC
InChIInChI=1S/C7H14O3S/c1-3-5-7-10-11(8)9-6-4-2/h4H,2-3,5-7H2,1H3
InChIKeyUXVQGPHXBZCSTP-UHFFFAOYSA-N
XLogP1.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enyl sulfite?
The IUPAC name of butyl prop-2-enyl sulfite (CID 22451024) is butyl prop-2-enyl sulfite.
What is the SMILES notation for butyl prop-2-enyl sulfite?
The canonical SMILES for butyl prop-2-enyl sulfite is C=CCOS(=O)OCCCC.
What is the InChIKey of butyl prop-2-enyl sulfite?
The InChIKey is UXVQGPHXBZCSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-3-5-7-10-11(8)9-6-4-2/h4H,2-3,5-7H2,1H3.
What are the key properties of butyl prop-2-enyl sulfite?
butyl prop-2-enyl sulfite has a molecular weight of 178.25 g/mol, XLogP of 1.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enyl sulfite is sourced from PubChem (CID 22451024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).