1-(2-chloroethylsulfonyl)propane

C5H11ClO2S — CID 4287863

IUPAC1-(2-chloroethylsulfonyl)propane
SMILESCCCS(=O)(=O)CCCl
InChIInChI=1S/C5H11ClO2S/c1-2-4-9(7,8)5-3-6/h2-5H2,1H3
InChIKeyKPISBZGMRZHHIG-UHFFFAOYSA-N
MW170.66 g/mol
LogP1.05
Rot. Bonds4

About 1-(2-chloroethylsulfonyl)propane

1-(2-chloroethylsulfonyl)propane (PubChem CID 4287863) has the molecular formula C5H11ClO2S and a molecular weight of 170.66 g/mol. Its IUPAC name is 1-(2-chloroethylsulfonyl)propane.

Molecular Properties

Compound Name1-(2-chloroethylsulfonyl)propane
PubChem CID4287863
Molecular FormulaC5H11ClO2S
Molecular Weight170.66 g/mol
Exact Mass170.02
IUPAC Name1-(2-chloroethylsulfonyl)propane
SMILESCCCS(=O)(=O)CCCl
InChIInChI=1S/C5H11ClO2S/c1-2-4-9(7,8)5-3-6/h2-5H2,1H3
InChIKeyKPISBZGMRZHHIG-UHFFFAOYSA-N
XLogP1.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.66
LogP ≤ 51.05
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)propane?
The IUPAC name of 1-(2-chloroethylsulfonyl)propane (CID 4287863) is 1-(2-chloroethylsulfonyl)propane.
What is the SMILES notation for 1-(2-chloroethylsulfonyl)propane?
The canonical SMILES for 1-(2-chloroethylsulfonyl)propane is CCCS(=O)(=O)CCCl.
What is the InChIKey of 1-(2-chloroethylsulfonyl)propane?
The InChIKey is KPISBZGMRZHHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11ClO2S/c1-2-4-9(7,8)5-3-6/h2-5H2,1H3.
What are the key properties of 1-(2-chloroethylsulfonyl)propane?
1-(2-chloroethylsulfonyl)propane has a molecular weight of 170.66 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethylsulfonyl)propane is sourced from PubChem (CID 4287863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).