benzyl thiocyanate;pyridine

C13H12N2S — CID 174550954

IUPACbenzyl thiocyanate;pyridine
SMILESN#CSCc1ccccc1.c1ccncc1
InChIInChI=1S/C8H7NS.C5H5N/c9-7-10-6-8-4-2-1-3-5-8;1-2-4-6-5-3-1/h1-5H,6H2;1-5H
InChIKeyNIGKAOKATGSQFE-UHFFFAOYSA-N
MW228.32 g/mol
LogP3.48
Rot. Bonds2

About benzyl thiocyanate;pyridine

benzyl thiocyanate;pyridine (PubChem CID 174550954) has the molecular formula C13H12N2S and a molecular weight of 228.32 g/mol. Its IUPAC name is benzyl thiocyanate;pyridine.

Molecular Properties

Compound Namebenzyl thiocyanate;pyridine
PubChem CID174550954
Molecular FormulaC13H12N2S
Molecular Weight228.32 g/mol
Exact Mass228.07
IUPAC Namebenzyl thiocyanate;pyridine
SMILESN#CSCc1ccccc1.c1ccncc1
InChIInChI=1S/C8H7NS.C5H5N/c9-7-10-6-8-4-2-1-3-5-8;1-2-4-6-5-3-1/h1-5H,6H2;1-5H
InChIKeyNIGKAOKATGSQFE-UHFFFAOYSA-N
XLogP3.48
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Sulfoxaflor
CID 16723172
Myosmine
CID 442649
5-Ethyl-2-methylpyridine
CID 7728
Anabaseine
CID 18985
4-Phenylpyridine
CID 13651
3-Ethylpyridine
CID 10823
4,4'-Bipyridine
CID 11107
3-Butylpyridine
CID 10874
3-Pentylpyridine
CID 238307
2-(3-Phenylpropyl)Pyridine
CID 459494
3-Phenylpyridine
CID 13886
4-(3-Phenylpropyl)pyridine
CID 74937

Frequently Asked Questions

What is the IUPAC name of benzyl thiocyanate;pyridine?
The IUPAC name of benzyl thiocyanate;pyridine (CID 174550954) is benzyl thiocyanate;pyridine.
What is the SMILES notation for benzyl thiocyanate;pyridine?
The canonical SMILES for benzyl thiocyanate;pyridine is N#CSCc1ccccc1.c1ccncc1.
What is the InChIKey of benzyl thiocyanate;pyridine?
The InChIKey is NIGKAOKATGSQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS.C5H5N/c9-7-10-6-8-4-2-1-3-5-8;1-2-4-6-5-3-1/h1-5H,6H2;1-5H.
What are the key properties of benzyl thiocyanate;pyridine?
benzyl thiocyanate;pyridine has a molecular weight of 228.32 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl thiocyanate;pyridine is sourced from PubChem (CID 174550954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).