3-(2-chloroethylsulfonyl)propan-1-amine;hydrochloride

C5H13Cl2NO2S — CID 14847865

IUPAC3-(2-chloroethylsulfonyl)propan-1-amine;hydrochloride
SMILESCl.NCCCS(=O)(=O)CCCl
InChIInChI=1S/C5H12ClNO2S.ClH/c6-2-5-10(8,9)4-1-3-7;/h1-5,7H2;1H
InChIKeySXXKDBNJDJKCNF-UHFFFAOYSA-N
MW222.14 g/mol
LogP0.41
Rot. Bonds5

About 3-(2-chloroethylsulfonyl)propan-1-amine;hydrochloride

3-(2-chloroethylsulfonyl)propan-1-amine;hydrochloride (PubChem CID 14847865) has the molecular formula C5H13Cl2NO2S and a molecular weight of 222.14 g/mol. Its IUPAC name is 3-(2-chloroethylsulfonyl)propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(2-chloroethylsulfonyl)propan-1-amine;hydrochloride
PubChem CID14847865
Molecular FormulaC5H13Cl2NO2S
Molecular Weight222.14 g/mol
Exact Mass221.00
IUPAC Name3-(2-chloroethylsulfonyl)propan-1-amine;hydrochloride
SMILESCl.NCCCS(=O)(=O)CCCl
InChIInChI=1S/C5H12ClNO2S.ClH/c6-2-5-10(8,9)4-1-3-7;/h1-5,7H2;1H
InChIKeySXXKDBNJDJKCNF-UHFFFAOYSA-N
XLogP0.41
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.14
LogP ≤ 50.41
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 3-(2-chloroethylsulfonyl)propan-1-amine;hydrochloride?
The IUPAC name of 3-(2-chloroethylsulfonyl)propan-1-amine;hydrochloride (CID 14847865) is 3-(2-chloroethylsulfonyl)propan-1-amine;hydrochloride.
What is the SMILES notation for 3-(2-chloroethylsulfonyl)propan-1-amine;hydrochloride?
The canonical SMILES for 3-(2-chloroethylsulfonyl)propan-1-amine;hydrochloride is Cl.NCCCS(=O)(=O)CCCl.
What is the InChIKey of 3-(2-chloroethylsulfonyl)propan-1-amine;hydrochloride?
The InChIKey is SXXKDBNJDJKCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12ClNO2S.ClH/c6-2-5-10(8,9)4-1-3-7;/h1-5,7H2;1H.
What are the key properties of 3-(2-chloroethylsulfonyl)propan-1-amine;hydrochloride?
3-(2-chloroethylsulfonyl)propan-1-amine;hydrochloride has a molecular weight of 222.14 g/mol, XLogP of 0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethylsulfonyl)propan-1-amine;hydrochloride is sourced from PubChem (CID 14847865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).