2-bromo-2-methylsulfonylethanamine

C3H8BrNO2S — CID 57229065

IUPAC2-bromo-2-methylsulfonylethanamine
SMILESCS(=O)(=O)C(Br)CN
InChIInChI=1S/C3H8BrNO2S/c1-8(6,7)3(4)2-5/h3H,2,5H2,1H3
InChIKeyIQZMQXPBHFDRHK-UHFFFAOYSA-N
MW202.07 g/mol
LogP-0.29
Rot. Bonds2

About 2-bromo-2-methylsulfonylethanamine

2-bromo-2-methylsulfonylethanamine (PubChem CID 57229065) has the molecular formula C3H8BrNO2S and a molecular weight of 202.07 g/mol. Its IUPAC name is 2-bromo-2-methylsulfonylethanamine.

Molecular Properties

Compound Name2-bromo-2-methylsulfonylethanamine
PubChem CID57229065
Molecular FormulaC3H8BrNO2S
Molecular Weight202.07 g/mol
Exact Mass200.95
IUPAC Name2-bromo-2-methylsulfonylethanamine
SMILESCS(=O)(=O)C(Br)CN
InChIInChI=1S/C3H8BrNO2S/c1-8(6,7)3(4)2-5/h3H,2,5H2,1H3
InChIKeyIQZMQXPBHFDRHK-UHFFFAOYSA-N
XLogP-0.29
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.07
LogP ≤ 5-0.29
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-bromo-2-methylsulfonylethanamine?
The IUPAC name of 2-bromo-2-methylsulfonylethanamine (CID 57229065) is 2-bromo-2-methylsulfonylethanamine.
What is the SMILES notation for 2-bromo-2-methylsulfonylethanamine?
The canonical SMILES for 2-bromo-2-methylsulfonylethanamine is CS(=O)(=O)C(Br)CN.
What is the InChIKey of 2-bromo-2-methylsulfonylethanamine?
The InChIKey is IQZMQXPBHFDRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8BrNO2S/c1-8(6,7)3(4)2-5/h3H,2,5H2,1H3.
What are the key properties of 2-bromo-2-methylsulfonylethanamine?
2-bromo-2-methylsulfonylethanamine has a molecular weight of 202.07 g/mol, XLogP of -0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-methylsulfonylethanamine is sourced from PubChem (CID 57229065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).