[(E)-3-phenylprop-2-enyl] thiocyanate

C10H9NS — CID 637819

IUPAC[(E)-3-phenylprop-2-enyl] thiocyanate
SMILESN#CSC/C=C/c1ccccc1
InChIInChI=1S/C10H9NS/c11-9-12-8-4-7-10-5-2-1-3-6-10/h1-7H,8H2/b7-4+
InChIKeyQPISXGBJSKHGGC-QPJJXVBHSA-N
MW175.26 g/mol
LogP2.91
Rot. Bonds3

About [(E)-3-phenylprop-2-enyl] thiocyanate

[(E)-3-phenylprop-2-enyl] thiocyanate (PubChem CID 637819) has the molecular formula C10H9NS and a molecular weight of 175.26 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] thiocyanate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] thiocyanate
PubChem CID637819
Molecular FormulaC10H9NS
Molecular Weight175.26 g/mol
Exact Mass175.05
IUPAC Name[(E)-3-phenylprop-2-enyl] thiocyanate
SMILESN#CSC/C=C/c1ccccc1
InChIInChI=1S/C10H9NS/c11-9-12-8-4-7-10-5-2-1-3-6-10/h1-7H,8H2/b7-4+
InChIKeyQPISXGBJSKHGGC-QPJJXVBHSA-N
XLogP2.91
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.26
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] thiocyanate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] thiocyanate (CID 637819) is [(E)-3-phenylprop-2-enyl] thiocyanate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] thiocyanate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] thiocyanate is N#CSC/C=C/c1ccccc1.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] thiocyanate?
The InChIKey is QPISXGBJSKHGGC-QPJJXVBHSA-N. The full InChI is InChI=1S/C10H9NS/c11-9-12-8-4-7-10-5-2-1-3-6-10/h1-7H,8H2/b7-4+.
What are the key properties of [(E)-3-phenylprop-2-enyl] thiocyanate?
[(E)-3-phenylprop-2-enyl] thiocyanate has a molecular weight of 175.26 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] thiocyanate is sourced from PubChem (CID 637819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).