2-bromo-N-[chloro(oxido)phosphinothioyl]ethanamine

C2H5BrClNOPS- — CID 134860307

IUPAC2-bromo-N-[chloro(oxido)phosphinothioyl]ethanamine
SMILES[O-]P(=S)(Cl)NCCBr
InChIInChI=1S/C2H6BrClNOPS/c3-1-2-5-7(4,6)8/h1-2H2,(H2,5,6,8)/p-1
InChIKeySIHDPDQHUKDCIS-UHFFFAOYSA-M
MW237.47 g/mol
LogP0.79
Rot. Bonds3

About 2-bromo-N-[chloro(oxido)phosphinothioyl]ethanamine

2-bromo-N-[chloro(oxido)phosphinothioyl]ethanamine (PubChem CID 134860307) has the molecular formula C2H5BrClNOPS- and a molecular weight of 237.47 g/mol. Its IUPAC name is 2-bromo-N-[chloro(oxido)phosphinothioyl]ethanamine.

Molecular Properties

Compound Name2-bromo-N-[chloro(oxido)phosphinothioyl]ethanamine
PubChem CID134860307
Molecular FormulaC2H5BrClNOPS-
Molecular Weight237.47 g/mol
Exact Mass235.87
IUPAC Name2-bromo-N-[chloro(oxido)phosphinothioyl]ethanamine
SMILES[O-]P(=S)(Cl)NCCBr
InChIInChI=1S/C2H6BrClNOPS/c3-1-2-5-7(4,6)8/h1-2H2,(H2,5,6,8)/p-1
InChIKeySIHDPDQHUKDCIS-UHFFFAOYSA-M
XLogP0.79
TPSA35.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.47
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[chloro(oxido)phosphinothioyl]ethanamine?
The IUPAC name of 2-bromo-N-[chloro(oxido)phosphinothioyl]ethanamine (CID 134860307) is 2-bromo-N-[chloro(oxido)phosphinothioyl]ethanamine.
What is the SMILES notation for 2-bromo-N-[chloro(oxido)phosphinothioyl]ethanamine?
The canonical SMILES for 2-bromo-N-[chloro(oxido)phosphinothioyl]ethanamine is [O-]P(=S)(Cl)NCCBr.
What is the InChIKey of 2-bromo-N-[chloro(oxido)phosphinothioyl]ethanamine?
The InChIKey is SIHDPDQHUKDCIS-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H6BrClNOPS/c3-1-2-5-7(4,6)8/h1-2H2,(H2,5,6,8)/p-1.
What are the key properties of 2-bromo-N-[chloro(oxido)phosphinothioyl]ethanamine?
2-bromo-N-[chloro(oxido)phosphinothioyl]ethanamine has a molecular weight of 237.47 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[chloro(oxido)phosphinothioyl]ethanamine is sourced from PubChem (CID 134860307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).