(1-cyano-2-phenylethyl) thiocyanate

C10H8N2S — CID 2831148

IUPAC(1-cyano-2-phenylethyl) thiocyanate
SMILESN#CSC(C#N)Cc1ccccc1
InChIInChI=1S/C10H8N2S/c11-7-10(13-8-12)6-9-4-2-1-3-5-9/h1-5,10H,6H2
InChIKeyIEHPZQDZKHWGCT-UHFFFAOYSA-N
MW188.25 g/mol
LogP2.34
Rot. Bonds3

About (1-cyano-2-phenylethyl) thiocyanate

(1-cyano-2-phenylethyl) thiocyanate (PubChem CID 2831148) has the molecular formula C10H8N2S and a molecular weight of 188.25 g/mol. Its IUPAC name is (1-cyano-2-phenylethyl) thiocyanate.

Molecular Properties

Compound Name(1-cyano-2-phenylethyl) thiocyanate
PubChem CID2831148
Molecular FormulaC10H8N2S
Molecular Weight188.25 g/mol
Exact Mass188.04
IUPAC Name(1-cyano-2-phenylethyl) thiocyanate
SMILESN#CSC(C#N)Cc1ccccc1
InChIInChI=1S/C10H8N2S/c11-7-10(13-8-12)6-9-4-2-1-3-5-9/h1-5,10H,6H2
InChIKeyIEHPZQDZKHWGCT-UHFFFAOYSA-N
XLogP2.34
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 52.34
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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Frequently Asked Questions

What is the IUPAC name of (1-cyano-2-phenylethyl) thiocyanate?
The IUPAC name of (1-cyano-2-phenylethyl) thiocyanate (CID 2831148) is (1-cyano-2-phenylethyl) thiocyanate.
What is the SMILES notation for (1-cyano-2-phenylethyl) thiocyanate?
The canonical SMILES for (1-cyano-2-phenylethyl) thiocyanate is N#CSC(C#N)Cc1ccccc1.
What is the InChIKey of (1-cyano-2-phenylethyl) thiocyanate?
The InChIKey is IEHPZQDZKHWGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2S/c11-7-10(13-8-12)6-9-4-2-1-3-5-9/h1-5,10H,6H2.
What are the key properties of (1-cyano-2-phenylethyl) thiocyanate?
(1-cyano-2-phenylethyl) thiocyanate has a molecular weight of 188.25 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyano-2-phenylethyl) thiocyanate is sourced from PubChem (CID 2831148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).