[2-(chloromethyl)phenyl]methyl thiocyanate

C9H8ClNS — CID 134197749

IUPAC[2-(chloromethyl)phenyl]methyl thiocyanate
SMILESN#CSCc1ccccc1CCl
InChIInChI=1S/C9H8ClNS/c10-5-8-3-1-2-4-9(8)6-12-7-11/h1-4H,5-6H2
InChIKeyXIXHCLDGXIPNTL-UHFFFAOYSA-N
MW197.69 g/mol
LogP3.14
Rot. Bonds3

About [2-(chloromethyl)phenyl]methyl thiocyanate

[2-(chloromethyl)phenyl]methyl thiocyanate (PubChem CID 134197749) has the molecular formula C9H8ClNS and a molecular weight of 197.69 g/mol. Its IUPAC name is [2-(chloromethyl)phenyl]methyl thiocyanate.

Molecular Properties

Compound Name[2-(chloromethyl)phenyl]methyl thiocyanate
PubChem CID134197749
Molecular FormulaC9H8ClNS
Molecular Weight197.69 g/mol
Exact Mass197.01
IUPAC Name[2-(chloromethyl)phenyl]methyl thiocyanate
SMILESN#CSCc1ccccc1CCl
InChIInChI=1S/C9H8ClNS/c10-5-8-3-1-2-4-9(8)6-12-7-11/h1-4H,5-6H2
InChIKeyXIXHCLDGXIPNTL-UHFFFAOYSA-N
XLogP3.14
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.69
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [2-(chloromethyl)phenyl]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 [2-(chloromethyl)phenyl]methyl thiocyanate?
The IUPAC name of [2-(chloromethyl)phenyl]methyl thiocyanate (CID 134197749) is [2-(chloromethyl)phenyl]methyl thiocyanate.
What is the SMILES notation for [2-(chloromethyl)phenyl]methyl thiocyanate?
The canonical SMILES for [2-(chloromethyl)phenyl]methyl thiocyanate is N#CSCc1ccccc1CCl.
What is the InChIKey of [2-(chloromethyl)phenyl]methyl thiocyanate?
The InChIKey is XIXHCLDGXIPNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNS/c10-5-8-3-1-2-4-9(8)6-12-7-11/h1-4H,5-6H2.
What are the key properties of [2-(chloromethyl)phenyl]methyl thiocyanate?
[2-(chloromethyl)phenyl]methyl thiocyanate has a molecular weight of 197.69 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)phenyl]methyl thiocyanate is sourced from PubChem (CID 134197749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).