2-(2-chloroethylsulfonyl)ethanamine;hydrochloride

C4H11Cl2NO2S — CID 19384864

IUPAC2-(2-chloroethylsulfonyl)ethanamine;hydrochloride
SMILESCl.NCCS(=O)(=O)CCCl
InChIInChI=1S/C4H10ClNO2S.ClH/c5-1-3-9(7,8)4-2-6;/h1-4,6H2;1H
InChIKeyKVAQXZADNRRNCK-UHFFFAOYSA-N
MW208.11 g/mol
LogP0.02
Rot. Bonds4

About 2-(2-chloroethylsulfonyl)ethanamine;hydrochloride

2-(2-chloroethylsulfonyl)ethanamine;hydrochloride (PubChem CID 19384864) has the molecular formula C4H11Cl2NO2S and a molecular weight of 208.11 g/mol. Its IUPAC name is 2-(2-chloroethylsulfonyl)ethanamine;hydrochloride.

Molecular Properties

Compound Name2-(2-chloroethylsulfonyl)ethanamine;hydrochloride
PubChem CID19384864
Molecular FormulaC4H11Cl2NO2S
Molecular Weight208.11 g/mol
Exact Mass206.99
IUPAC Name2-(2-chloroethylsulfonyl)ethanamine;hydrochloride
SMILESCl.NCCS(=O)(=O)CCCl
InChIInChI=1S/C4H10ClNO2S.ClH/c5-1-3-9(7,8)4-2-6;/h1-4,6H2;1H
InChIKeyKVAQXZADNRRNCK-UHFFFAOYSA-N
XLogP0.02
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.11
LogP ≤ 50.02
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;hydrochloride?
The IUPAC name of 2-(2-chloroethylsulfonyl)ethanamine;hydrochloride (CID 19384864) is 2-(2-chloroethylsulfonyl)ethanamine;hydrochloride.
What is the SMILES notation for 2-(2-chloroethylsulfonyl)ethanamine;hydrochloride?
The canonical SMILES for 2-(2-chloroethylsulfonyl)ethanamine;hydrochloride is Cl.NCCS(=O)(=O)CCCl.
What is the InChIKey of 2-(2-chloroethylsulfonyl)ethanamine;hydrochloride?
The InChIKey is KVAQXZADNRRNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10ClNO2S.ClH/c5-1-3-9(7,8)4-2-6;/h1-4,6H2;1H.
What are the key properties of 2-(2-chloroethylsulfonyl)ethanamine;hydrochloride?
2-(2-chloroethylsulfonyl)ethanamine;hydrochloride has a molecular weight of 208.11 g/mol, XLogP of 0.02, 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;hydrochloride is sourced from PubChem (CID 19384864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).