3-(2-bromoethylsulfonyl)propan-1-amine

C5H12BrNO2S — CID 19434774

IUPAC3-(2-bromoethylsulfonyl)propan-1-amine
SMILESNCCCS(=O)(=O)CCBr
InChIInChI=1S/C5H12BrNO2S/c6-2-5-10(8,9)4-1-3-7/h1-5,7H2
InChIKeyBUFJVPBDLNLCSA-UHFFFAOYSA-N
MW230.13 g/mol
LogP0.14
Rot. Bonds5

About 3-(2-bromoethylsulfonyl)propan-1-amine

3-(2-bromoethylsulfonyl)propan-1-amine (PubChem CID 19434774) has the molecular formula C5H12BrNO2S and a molecular weight of 230.13 g/mol. Its IUPAC name is 3-(2-bromoethylsulfonyl)propan-1-amine.

Molecular Properties

Compound Name3-(2-bromoethylsulfonyl)propan-1-amine
PubChem CID19434774
Molecular FormulaC5H12BrNO2S
Molecular Weight230.13 g/mol
Exact Mass228.98
IUPAC Name3-(2-bromoethylsulfonyl)propan-1-amine
SMILESNCCCS(=O)(=O)CCBr
InChIInChI=1S/C5H12BrNO2S/c6-2-5-10(8,9)4-1-3-7/h1-5,7H2
InChIKeyBUFJVPBDLNLCSA-UHFFFAOYSA-N
XLogP0.14
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.13
LogP ≤ 50.14
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-bromoethylsulfonyl)propan-1-amine?
The IUPAC name of 3-(2-bromoethylsulfonyl)propan-1-amine (CID 19434774) is 3-(2-bromoethylsulfonyl)propan-1-amine.
What is the SMILES notation for 3-(2-bromoethylsulfonyl)propan-1-amine?
The canonical SMILES for 3-(2-bromoethylsulfonyl)propan-1-amine is NCCCS(=O)(=O)CCBr.
What is the InChIKey of 3-(2-bromoethylsulfonyl)propan-1-amine?
The InChIKey is BUFJVPBDLNLCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12BrNO2S/c6-2-5-10(8,9)4-1-3-7/h1-5,7H2.
What are the key properties of 3-(2-bromoethylsulfonyl)propan-1-amine?
3-(2-bromoethylsulfonyl)propan-1-amine has a molecular weight of 230.13 g/mol, XLogP of 0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethylsulfonyl)propan-1-amine is sourced from PubChem (CID 19434774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).