1-bromo-4-isothiocyanatobutane

C5H8BrNS — CID 23074196

IUPAC1-bromo-4-isothiocyanatobutane
SMILESS=C=NCCCCBr
InChIInChI=1S/C5H8BrNS/c6-3-1-2-4-7-5-8/h1-4H2
InChIKeyFFTAVEWDRZSPJL-UHFFFAOYSA-N
MW194.10 g/mol
LogP2.26
Rot. Bonds4

About 1-bromo-4-isothiocyanatobutane

1-bromo-4-isothiocyanatobutane (PubChem CID 23074196) has the molecular formula C5H8BrNS and a molecular weight of 194.10 g/mol. Its IUPAC name is 1-bromo-4-isothiocyanatobutane.

Molecular Properties

Compound Name1-bromo-4-isothiocyanatobutane
PubChem CID23074196
Molecular FormulaC5H8BrNS
Molecular Weight194.10 g/mol
Exact Mass192.96
IUPAC Name1-bromo-4-isothiocyanatobutane
SMILESS=C=NCCCCBr
InChIInChI=1S/C5H8BrNS/c6-3-1-2-4-7-5-8/h1-4H2
InChIKeyFFTAVEWDRZSPJL-UHFFFAOYSA-N
XLogP2.26
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.10
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-4-isothiocyanatobutane?
The IUPAC name of 1-bromo-4-isothiocyanatobutane (CID 23074196) is 1-bromo-4-isothiocyanatobutane.
What is the SMILES notation for 1-bromo-4-isothiocyanatobutane?
The canonical SMILES for 1-bromo-4-isothiocyanatobutane is S=C=NCCCCBr.
What is the InChIKey of 1-bromo-4-isothiocyanatobutane?
The InChIKey is FFTAVEWDRZSPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrNS/c6-3-1-2-4-7-5-8/h1-4H2.
What are the key properties of 1-bromo-4-isothiocyanatobutane?
1-bromo-4-isothiocyanatobutane has a molecular weight of 194.10 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-isothiocyanatobutane is sourced from PubChem (CID 23074196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).