2-bromo-N-sulfanylacetamide

C2H4BrNOS — CID 58969789

IUPAC2-bromo-N-sulfanylacetamide
SMILESO=C(CBr)NS
InChIInChI=1S/C2H4BrNOS/c3-1-2(5)4-6/h6H,1H2,(H,4,5)
InChIKeyLTAUQPOWRDJHNO-UHFFFAOYSA-N
MW170.03 g/mol
LogP0.34
Rot. Bonds1

About 2-bromo-N-sulfanylacetamide

2-bromo-N-sulfanylacetamide (PubChem CID 58969789) has the molecular formula C2H4BrNOS and a molecular weight of 170.03 g/mol. Its IUPAC name is 2-bromo-N-sulfanylacetamide.

Molecular Properties

Compound Name2-bromo-N-sulfanylacetamide
PubChem CID58969789
Molecular FormulaC2H4BrNOS
Molecular Weight170.03 g/mol
Exact Mass168.92
IUPAC Name2-bromo-N-sulfanylacetamide
SMILESO=C(CBr)NS
InChIInChI=1S/C2H4BrNOS/c3-1-2(5)4-6/h6H,1H2,(H,4,5)
InChIKeyLTAUQPOWRDJHNO-UHFFFAOYSA-N
XLogP0.34
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.03
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-sulfanylacetamide?
The IUPAC name of 2-bromo-N-sulfanylacetamide (CID 58969789) is 2-bromo-N-sulfanylacetamide.
What is the SMILES notation for 2-bromo-N-sulfanylacetamide?
The canonical SMILES for 2-bromo-N-sulfanylacetamide is O=C(CBr)NS.
What is the InChIKey of 2-bromo-N-sulfanylacetamide?
The InChIKey is LTAUQPOWRDJHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4BrNOS/c3-1-2(5)4-6/h6H,1H2,(H,4,5).
What are the key properties of 2-bromo-N-sulfanylacetamide?
2-bromo-N-sulfanylacetamide has a molecular weight of 170.03 g/mol, XLogP of 0.34, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-sulfanylacetamide is sourced from PubChem (CID 58969789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).