1-bromo-1-isothiocyanatoethane

C3H4BrNS — CID 19069709

IUPAC1-bromo-1-isothiocyanatoethane
SMILESCC(Br)N=C=S
InChIInChI=1S/C3H4BrNS/c1-3(4)5-2-6/h3H,1H3
InChIKeyLRHCSTPYAGULGO-UHFFFAOYSA-N
MW166.04 g/mol
LogP1.83
Rot. Bonds1

About 1-bromo-1-isothiocyanatoethane

1-bromo-1-isothiocyanatoethane (PubChem CID 19069709) has the molecular formula C3H4BrNS and a molecular weight of 166.04 g/mol. Its IUPAC name is 1-bromo-1-isothiocyanatoethane.

Molecular Properties

Compound Name1-bromo-1-isothiocyanatoethane
PubChem CID19069709
Molecular FormulaC3H4BrNS
Molecular Weight166.04 g/mol
Exact Mass164.92
IUPAC Name1-bromo-1-isothiocyanatoethane
SMILESCC(Br)N=C=S
InChIInChI=1S/C3H4BrNS/c1-3(4)5-2-6/h3H,1H3
InChIKeyLRHCSTPYAGULGO-UHFFFAOYSA-N
XLogP1.83
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.04
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-isothiocyanatoethane?
The IUPAC name of 1-bromo-1-isothiocyanatoethane (CID 19069709) is 1-bromo-1-isothiocyanatoethane.
What is the SMILES notation for 1-bromo-1-isothiocyanatoethane?
The canonical SMILES for 1-bromo-1-isothiocyanatoethane is CC(Br)N=C=S.
What is the InChIKey of 1-bromo-1-isothiocyanatoethane?
The InChIKey is LRHCSTPYAGULGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4BrNS/c1-3(4)5-2-6/h3H,1H3.
What are the key properties of 1-bromo-1-isothiocyanatoethane?
1-bromo-1-isothiocyanatoethane has a molecular weight of 166.04 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-isothiocyanatoethane is sourced from PubChem (CID 19069709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).