[1-cyano-2-(4-methylphenyl)ethyl] thiocyanate

C11H10N2S — CID 3131245

IUPAC[1-cyano-2-(4-methylphenyl)ethyl] thiocyanate
SMILESCc1ccc(CC(C#N)SC#N)cc1
InChIInChI=1S/C11H10N2S/c1-9-2-4-10(5-3-9)6-11(7-12)14-8-13/h2-5,11H,6H2,1H3
InChIKeyQUXBGUAZBTXLGQ-UHFFFAOYSA-N
MW202.28 g/mol
LogP2.64
Rot. Bonds3

About [1-cyano-2-(4-methylphenyl)ethyl] thiocyanate

[1-cyano-2-(4-methylphenyl)ethyl] thiocyanate (PubChem CID 3131245) has the molecular formula C11H10N2S and a molecular weight of 202.28 g/mol. Its IUPAC name is [1-cyano-2-(4-methylphenyl)ethyl] thiocyanate.

Molecular Properties

Compound Name[1-cyano-2-(4-methylphenyl)ethyl] thiocyanate
PubChem CID3131245
Molecular FormulaC11H10N2S
Molecular Weight202.28 g/mol
Exact Mass202.06
IUPAC Name[1-cyano-2-(4-methylphenyl)ethyl] thiocyanate
SMILESCc1ccc(CC(C#N)SC#N)cc1
InChIInChI=1S/C11H10N2S/c1-9-2-4-10(5-3-9)6-11(7-12)14-8-13/h2-5,11H,6H2,1H3
InChIKeyQUXBGUAZBTXLGQ-UHFFFAOYSA-N
XLogP2.64
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 52.64
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-(4-methylphenyl)ethyl] thiocyanate?
The IUPAC name of [1-cyano-2-(4-methylphenyl)ethyl] thiocyanate (CID 3131245) is [1-cyano-2-(4-methylphenyl)ethyl] thiocyanate.
What is the SMILES notation for [1-cyano-2-(4-methylphenyl)ethyl] thiocyanate?
The canonical SMILES for [1-cyano-2-(4-methylphenyl)ethyl] thiocyanate is Cc1ccc(CC(C#N)SC#N)cc1.
What is the InChIKey of [1-cyano-2-(4-methylphenyl)ethyl] thiocyanate?
The InChIKey is QUXBGUAZBTXLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2S/c1-9-2-4-10(5-3-9)6-11(7-12)14-8-13/h2-5,11H,6H2,1H3.
What are the key properties of [1-cyano-2-(4-methylphenyl)ethyl] thiocyanate?
[1-cyano-2-(4-methylphenyl)ethyl] thiocyanate has a molecular weight of 202.28 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyano-2-(4-methylphenyl)ethyl] thiocyanate is sourced from PubChem (CID 3131245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).