2-bromo-N-dichlorophosphinothioylethanamine

C2H5BrCl2NPS — CID 132839514

IUPAC2-bromo-N-dichlorophosphinothioylethanamine
SMILESS=P(Cl)(Cl)NCCBr
InChIInChI=1S/C2H5BrCl2NPS/c3-1-2-6-7(4,5)8/h1-2H2,(H,6,8)
InChIKeyZEWSGCRKERRGOK-UHFFFAOYSA-N
MW256.92 g/mol
LogP2.67
Rot. Bonds3

About 2-bromo-N-dichlorophosphinothioylethanamine

2-bromo-N-dichlorophosphinothioylethanamine (PubChem CID 132839514) has the molecular formula C2H5BrCl2NPS and a molecular weight of 256.92 g/mol. Its IUPAC name is 2-bromo-N-dichlorophosphinothioylethanamine.

Molecular Properties

Compound Name2-bromo-N-dichlorophosphinothioylethanamine
PubChem CID132839514
Molecular FormulaC2H5BrCl2NPS
Molecular Weight256.92 g/mol
Exact Mass254.84
IUPAC Name2-bromo-N-dichlorophosphinothioylethanamine
SMILESS=P(Cl)(Cl)NCCBr
InChIInChI=1S/C2H5BrCl2NPS/c3-1-2-6-7(4,5)8/h1-2H2,(H,6,8)
InChIKeyZEWSGCRKERRGOK-UHFFFAOYSA-N
XLogP2.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.92
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-dichlorophosphinothioylethanamine?
The IUPAC name of 2-bromo-N-dichlorophosphinothioylethanamine (CID 132839514) is 2-bromo-N-dichlorophosphinothioylethanamine.
What is the SMILES notation for 2-bromo-N-dichlorophosphinothioylethanamine?
The canonical SMILES for 2-bromo-N-dichlorophosphinothioylethanamine is S=P(Cl)(Cl)NCCBr.
What is the InChIKey of 2-bromo-N-dichlorophosphinothioylethanamine?
The InChIKey is ZEWSGCRKERRGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5BrCl2NPS/c3-1-2-6-7(4,5)8/h1-2H2,(H,6,8).
What are the key properties of 2-bromo-N-dichlorophosphinothioylethanamine?
2-bromo-N-dichlorophosphinothioylethanamine has a molecular weight of 256.92 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-dichlorophosphinothioylethanamine is sourced from PubChem (CID 132839514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).