[(4-bromophenyl)-fluoromethyl] thiocyanate

C8H5BrFNS — CID 101032783

IUPAC[(4-bromophenyl)-fluoromethyl] thiocyanate
SMILESN#CSC(F)c1ccc(Br)cc1
InChIInChI=1S/C8H5BrFNS/c9-7-3-1-6(2-4-7)8(10)12-5-11/h1-4,8H
InChIKeyJDKBFTBMBNLLNR-UHFFFAOYSA-N
MW246.10 g/mol
LogP3.63
Rot. Bonds2

About [(4-bromophenyl)-fluoromethyl] thiocyanate

[(4-bromophenyl)-fluoromethyl] thiocyanate (PubChem CID 101032783) has the molecular formula C8H5BrFNS and a molecular weight of 246.10 g/mol. Its IUPAC name is [(4-bromophenyl)-fluoromethyl] thiocyanate.

Molecular Properties

Compound Name[(4-bromophenyl)-fluoromethyl] thiocyanate
PubChem CID101032783
Molecular FormulaC8H5BrFNS
Molecular Weight246.10 g/mol
Exact Mass244.93
IUPAC Name[(4-bromophenyl)-fluoromethyl] thiocyanate
SMILESN#CSC(F)c1ccc(Br)cc1
InChIInChI=1S/C8H5BrFNS/c9-7-3-1-6(2-4-7)8(10)12-5-11/h1-4,8H
InChIKeyJDKBFTBMBNLLNR-UHFFFAOYSA-N
XLogP3.63
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.10
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4-bromophenyl)-fluoromethyl] thiocyanate?
The IUPAC name of [(4-bromophenyl)-fluoromethyl] thiocyanate (CID 101032783) is [(4-bromophenyl)-fluoromethyl] thiocyanate.
What is the SMILES notation for [(4-bromophenyl)-fluoromethyl] thiocyanate?
The canonical SMILES for [(4-bromophenyl)-fluoromethyl] thiocyanate is N#CSC(F)c1ccc(Br)cc1.
What is the InChIKey of [(4-bromophenyl)-fluoromethyl] thiocyanate?
The InChIKey is JDKBFTBMBNLLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFNS/c9-7-3-1-6(2-4-7)8(10)12-5-11/h1-4,8H.
What are the key properties of [(4-bromophenyl)-fluoromethyl] thiocyanate?
[(4-bromophenyl)-fluoromethyl] thiocyanate has a molecular weight of 246.10 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-bromophenyl)-fluoromethyl] thiocyanate is sourced from PubChem (CID 101032783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).