1-(2-chloroethylsulfonyl)butane

C6H13ClO2S — CID 12518280

IUPAC1-(2-chloroethylsulfonyl)butane
SMILESCCCCS(=O)(=O)CCCl
InChIInChI=1S/C6H13ClO2S/c1-2-3-5-10(8,9)6-4-7/h2-6H2,1H3
InChIKeyLNMVGXCAZXUGAM-UHFFFAOYSA-N
MW184.69 g/mol
LogP1.44
Rot. Bonds5

About 1-(2-chloroethylsulfonyl)butane

1-(2-chloroethylsulfonyl)butane (PubChem CID 12518280) has the molecular formula C6H13ClO2S and a molecular weight of 184.69 g/mol. Its IUPAC name is 1-(2-chloroethylsulfonyl)butane.

Molecular Properties

Compound Name1-(2-chloroethylsulfonyl)butane
PubChem CID12518280
Molecular FormulaC6H13ClO2S
Molecular Weight184.69 g/mol
Exact Mass184.03
IUPAC Name1-(2-chloroethylsulfonyl)butane
SMILESCCCCS(=O)(=O)CCCl
InChIInChI=1S/C6H13ClO2S/c1-2-3-5-10(8,9)6-4-7/h2-6H2,1H3
InChIKeyLNMVGXCAZXUGAM-UHFFFAOYSA-N
XLogP1.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.69
LogP ≤ 51.44
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 1-(2-chloroethylsulfonyl)butane?
The IUPAC name of 1-(2-chloroethylsulfonyl)butane (CID 12518280) is 1-(2-chloroethylsulfonyl)butane.
What is the SMILES notation for 1-(2-chloroethylsulfonyl)butane?
The canonical SMILES for 1-(2-chloroethylsulfonyl)butane is CCCCS(=O)(=O)CCCl.
What is the InChIKey of 1-(2-chloroethylsulfonyl)butane?
The InChIKey is LNMVGXCAZXUGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13ClO2S/c1-2-3-5-10(8,9)6-4-7/h2-6H2,1H3.
What are the key properties of 1-(2-chloroethylsulfonyl)butane?
1-(2-chloroethylsulfonyl)butane has a molecular weight of 184.69 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethylsulfonyl)butane is sourced from PubChem (CID 12518280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).