2-(2-chloroethylsulfonyl)ethanamine

C4H10ClNO2S — CID 15250620

IUPAC2-(2-chloroethylsulfonyl)ethanamine
SMILESNCCS(=O)(=O)CCCl
InChIInChI=1S/C4H10ClNO2S/c5-1-3-9(7,8)4-2-6/h1-4,6H2
InChIKeyHPKMXOWNGSBOME-UHFFFAOYSA-N
MW171.65 g/mol
LogP-0.40
Rot. Bonds4

About 2-(2-chloroethylsulfonyl)ethanamine

2-(2-chloroethylsulfonyl)ethanamine (PubChem CID 15250620) has the molecular formula C4H10ClNO2S and a molecular weight of 171.65 g/mol. Its IUPAC name is 2-(2-chloroethylsulfonyl)ethanamine.

Molecular Properties

Compound Name2-(2-chloroethylsulfonyl)ethanamine
PubChem CID15250620
Molecular FormulaC4H10ClNO2S
Molecular Weight171.65 g/mol
Exact Mass171.01
IUPAC Name2-(2-chloroethylsulfonyl)ethanamine
SMILESNCCS(=O)(=O)CCCl
InChIInChI=1S/C4H10ClNO2S/c5-1-3-9(7,8)4-2-6/h1-4,6H2
InChIKeyHPKMXOWNGSBOME-UHFFFAOYSA-N
XLogP-0.40
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.65
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(2-chloroethylsulfonyl)ethanamine?
The IUPAC name of 2-(2-chloroethylsulfonyl)ethanamine (CID 15250620) is 2-(2-chloroethylsulfonyl)ethanamine.
What is the SMILES notation for 2-(2-chloroethylsulfonyl)ethanamine?
The canonical SMILES for 2-(2-chloroethylsulfonyl)ethanamine is NCCS(=O)(=O)CCCl.
What is the InChIKey of 2-(2-chloroethylsulfonyl)ethanamine?
The InChIKey is HPKMXOWNGSBOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10ClNO2S/c5-1-3-9(7,8)4-2-6/h1-4,6H2.
What are the key properties of 2-(2-chloroethylsulfonyl)ethanamine?
2-(2-chloroethylsulfonyl)ethanamine has a molecular weight of 171.65 g/mol, XLogP of -0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethylsulfonyl)ethanamine is sourced from PubChem (CID 15250620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).