prop-2-enyl propyl sulfite

C6H12O3S — CID 22451026

IUPACprop-2-enyl propyl sulfite
SMILESC=CCOS(=O)OCCC
InChIInChI=1S/C6H12O3S/c1-3-5-8-10(7)9-6-4-2/h3H,1,4-6H2,2H3
InChIKeyDZGOCNQQMXZONQ-UHFFFAOYSA-N
MW164.23 g/mol
LogP1.19
Rot. Bonds6

About prop-2-enyl propyl sulfite

prop-2-enyl propyl sulfite (PubChem CID 22451026) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is prop-2-enyl propyl sulfite.

Molecular Properties

Compound Nameprop-2-enyl propyl sulfite
PubChem CID22451026
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Nameprop-2-enyl propyl sulfite
SMILESC=CCOS(=O)OCCC
InChIInChI=1S/C6H12O3S/c1-3-5-8-10(7)9-6-4-2/h3H,1,4-6H2,2H3
InChIKeyDZGOCNQQMXZONQ-UHFFFAOYSA-N
XLogP1.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Di-2-propen-1-yl sulfate
CID 21989616
Diprop-2-en-1-yl sulfite
CID 12692803
3-(Prop-2-enoxydisulfanyl)oxyprop-1-ene
CID 12969363
Methyl 2-propenyl sulfate
CID 22177272
Allyl methyl sulfinate
CID 57106094
Diallyl thiosulphate
CID 87727404
Allyl methyl thiosulfate
CID 88661541
Diallyl disulphate
CID 88727290
Diallyl disulfite
CID 129630729
Butyl prop-2-enyl sulfate
CID 18317149
Prop-2-enyl propyl sulfate
CID 18317150
Ethyl prop-2-enyl sulfate
CID 18317156

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl propyl sulfite?
The IUPAC name of prop-2-enyl propyl sulfite (CID 22451026) is prop-2-enyl propyl sulfite.
What is the SMILES notation for prop-2-enyl propyl sulfite?
The canonical SMILES for prop-2-enyl propyl sulfite is C=CCOS(=O)OCCC.
What is the InChIKey of prop-2-enyl propyl sulfite?
The InChIKey is DZGOCNQQMXZONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-3-5-8-10(7)9-6-4-2/h3H,1,4-6H2,2H3.
What are the key properties of prop-2-enyl propyl sulfite?
prop-2-enyl propyl sulfite has a molecular weight of 164.23 g/mol, XLogP of 1.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl propyl sulfite is sourced from PubChem (CID 22451026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).