but-3-enyl 2-chloroethanesulfinate

C6H11ClO2S — CID 22751647

IUPACbut-3-enyl 2-chloroethanesulfinate
SMILESC=CCCOS(=O)CCCl
InChIInChI=1S/C6H11ClO2S/c1-2-3-5-9-10(8)6-4-7/h2H,1,3-6H2
InChIKeyPCEBHHJZBIMWGA-UHFFFAOYSA-N
MW182.67 g/mol
LogP1.48
Rot. Bonds6

About but-3-enyl 2-chloroethanesulfinate

but-3-enyl 2-chloroethanesulfinate (PubChem CID 22751647) has the molecular formula C6H11ClO2S and a molecular weight of 182.67 g/mol. Its IUPAC name is but-3-enyl 2-chloroethanesulfinate.

Molecular Properties

Compound Namebut-3-enyl 2-chloroethanesulfinate
PubChem CID22751647
Molecular FormulaC6H11ClO2S
Molecular Weight182.67 g/mol
Exact Mass182.02
IUPAC Namebut-3-enyl 2-chloroethanesulfinate
SMILESC=CCCOS(=O)CCCl
InChIInChI=1S/C6H11ClO2S/c1-2-3-5-9-10(8)6-4-7/h2H,1,3-6H2
InChIKeyPCEBHHJZBIMWGA-UHFFFAOYSA-N
XLogP1.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.67
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 but-3-enyl 2-chloroethanesulfinate?
The IUPAC name of but-3-enyl 2-chloroethanesulfinate (CID 22751647) is but-3-enyl 2-chloroethanesulfinate.
What is the SMILES notation for but-3-enyl 2-chloroethanesulfinate?
The canonical SMILES for but-3-enyl 2-chloroethanesulfinate is C=CCCOS(=O)CCCl.
What is the InChIKey of but-3-enyl 2-chloroethanesulfinate?
The InChIKey is PCEBHHJZBIMWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO2S/c1-2-3-5-9-10(8)6-4-7/h2H,1,3-6H2.
What are the key properties of but-3-enyl 2-chloroethanesulfinate?
but-3-enyl 2-chloroethanesulfinate has a molecular weight of 182.67 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 2-chloroethanesulfinate is sourced from PubChem (CID 22751647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).