ethyl 2-chloroethanesulfinate

C4H9ClO2S — CID 12550044

IUPACethyl 2-chloroethanesulfinate
SMILESCCOS(=O)CCCl
InChIInChI=1S/C4H9ClO2S/c1-2-7-8(6)4-3-5/h2-4H2,1H3
InChIKeyAAFAGAHZFPLKOI-UHFFFAOYSA-N
MW156.63 g/mol
LogP0.93
Rot. Bonds4

About ethyl 2-chloroethanesulfinate

ethyl 2-chloroethanesulfinate (PubChem CID 12550044) has the molecular formula C4H9ClO2S and a molecular weight of 156.63 g/mol. Its IUPAC name is ethyl 2-chloroethanesulfinate.

Molecular Properties

Compound Nameethyl 2-chloroethanesulfinate
PubChem CID12550044
Molecular FormulaC4H9ClO2S
Molecular Weight156.63 g/mol
Exact Mass156.00
IUPAC Nameethyl 2-chloroethanesulfinate
SMILESCCOS(=O)CCCl
InChIInChI=1S/C4H9ClO2S/c1-2-7-8(6)4-3-5/h2-4H2,1H3
InChIKeyAAFAGAHZFPLKOI-UHFFFAOYSA-N
XLogP0.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.63
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloroethanesulfinate?
The IUPAC name of ethyl 2-chloroethanesulfinate (CID 12550044) is ethyl 2-chloroethanesulfinate.
What is the SMILES notation for ethyl 2-chloroethanesulfinate?
The canonical SMILES for ethyl 2-chloroethanesulfinate is CCOS(=O)CCCl.
What is the InChIKey of ethyl 2-chloroethanesulfinate?
The InChIKey is AAFAGAHZFPLKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9ClO2S/c1-2-7-8(6)4-3-5/h2-4H2,1H3.
What are the key properties of ethyl 2-chloroethanesulfinate?
ethyl 2-chloroethanesulfinate has a molecular weight of 156.63 g/mol, XLogP of 0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloroethanesulfinate is sourced from PubChem (CID 12550044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).