(4-bromophenyl)methyl thiocyanate

C8H6BrNS — CID 4061252

IUPAC(4-bromophenyl)methyl thiocyanate
SMILESN#CSCc1ccc(Br)cc1
InChIInChI=1S/C8H6BrNS/c9-8-3-1-7(2-4-8)5-11-6-10/h1-4H,5H2
InChIKeyBITPFECHCVOXNN-UHFFFAOYSA-N
MW228.11 g/mol
LogP3.16
Rot. Bonds2

About (4-bromophenyl)methyl thiocyanate

(4-bromophenyl)methyl thiocyanate (PubChem CID 4061252) has the molecular formula C8H6BrNS and a molecular weight of 228.11 g/mol. Its IUPAC name is (4-bromophenyl)methyl thiocyanate.

Molecular Properties

Compound Name(4-bromophenyl)methyl thiocyanate
PubChem CID4061252
Molecular FormulaC8H6BrNS
Molecular Weight228.11 g/mol
Exact Mass226.94
IUPAC Name(4-bromophenyl)methyl thiocyanate
SMILESN#CSCc1ccc(Br)cc1
InChIInChI=1S/C8H6BrNS/c9-8-3-1-7(2-4-8)5-11-6-10/h1-4H,5H2
InChIKeyBITPFECHCVOXNN-UHFFFAOYSA-N
XLogP3.16
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.11
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-bromophenyl)methyl thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl thiocyanate?
The IUPAC name of (4-bromophenyl)methyl thiocyanate (CID 4061252) is (4-bromophenyl)methyl thiocyanate.
What is the SMILES notation for (4-bromophenyl)methyl thiocyanate?
The canonical SMILES for (4-bromophenyl)methyl thiocyanate is N#CSCc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl thiocyanate?
The InChIKey is BITPFECHCVOXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNS/c9-8-3-1-7(2-4-8)5-11-6-10/h1-4H,5H2.
What are the key properties of (4-bromophenyl)methyl thiocyanate?
(4-bromophenyl)methyl thiocyanate has a molecular weight of 228.11 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl thiocyanate is sourced from PubChem (CID 4061252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).