benzyl thiocyanate

C8H7NS — CID 18170

IUPACbenzyl thiocyanate
SMILESN#CSCc1ccccc1
InChIInChI=1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2
InChIKeyABNDFSOIUFLJAH-UHFFFAOYSA-N
MW149.22 g/mol
LogP2.40
Rot. Bonds2

About benzyl thiocyanate

benzyl thiocyanate (PubChem CID 18170) has the molecular formula C8H7NS and a molecular weight of 149.22 g/mol. Its IUPAC name is benzyl thiocyanate.

Molecular Properties

Compound Namebenzyl thiocyanate
PubChem CID18170
Molecular FormulaC8H7NS
Molecular Weight149.22 g/mol
Exact Mass149.03
IUPAC Namebenzyl thiocyanate
SMILESN#CSCc1ccccc1
InChIInChI=1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2
InChIKeyABNDFSOIUFLJAH-UHFFFAOYSA-N
XLogP2.40
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.22
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzyl 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 benzyl thiocyanate?
The IUPAC name of benzyl thiocyanate (CID 18170) is benzyl thiocyanate.
What is the SMILES notation for benzyl thiocyanate?
The canonical SMILES for benzyl thiocyanate is N#CSCc1ccccc1.
What is the InChIKey of benzyl thiocyanate?
The InChIKey is ABNDFSOIUFLJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2.
What are the key properties of benzyl thiocyanate?
benzyl thiocyanate has a molecular weight of 149.22 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl thiocyanate is sourced from PubChem (CID 18170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).