prop-2-enyl 2-chloroethanesulfinate

C5H9ClO2S — CID 20518004

IUPACprop-2-enyl 2-chloroethanesulfinate
SMILESC=CCOS(=O)CCCl
InChIInChI=1S/C5H9ClO2S/c1-2-4-8-9(7)5-3-6/h2H,1,3-5H2
InChIKeyBCCDOKWFTGPJJT-UHFFFAOYSA-N
MW168.64 g/mol
LogP1.09
Rot. Bonds5

About prop-2-enyl 2-chloroethanesulfinate

prop-2-enyl 2-chloroethanesulfinate (PubChem CID 20518004) has the molecular formula C5H9ClO2S and a molecular weight of 168.64 g/mol. Its IUPAC name is prop-2-enyl 2-chloroethanesulfinate.

Molecular Properties

Compound Nameprop-2-enyl 2-chloroethanesulfinate
PubChem CID20518004
Molecular FormulaC5H9ClO2S
Molecular Weight168.64 g/mol
Exact Mass168.00
IUPAC Nameprop-2-enyl 2-chloroethanesulfinate
SMILESC=CCOS(=O)CCCl
InChIInChI=1S/C5H9ClO2S/c1-2-4-8-9(7)5-3-6/h2H,1,3-5H2
InChIKeyBCCDOKWFTGPJJT-UHFFFAOYSA-N
XLogP1.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.64
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-chloroethanesulfinate?
The IUPAC name of prop-2-enyl 2-chloroethanesulfinate (CID 20518004) is prop-2-enyl 2-chloroethanesulfinate.
What is the SMILES notation for prop-2-enyl 2-chloroethanesulfinate?
The canonical SMILES for prop-2-enyl 2-chloroethanesulfinate is C=CCOS(=O)CCCl.
What is the InChIKey of prop-2-enyl 2-chloroethanesulfinate?
The InChIKey is BCCDOKWFTGPJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO2S/c1-2-4-8-9(7)5-3-6/h2H,1,3-5H2.
What are the key properties of prop-2-enyl 2-chloroethanesulfinate?
prop-2-enyl 2-chloroethanesulfinate has a molecular weight of 168.64 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-chloroethanesulfinate is sourced from PubChem (CID 20518004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).