[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] thiocyanate

C12H13NOS — CID 4920121

IUPAC[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] thiocyanate
SMILESCc1cc(C)c(C(=O)CSC#N)c(C)c1
InChIInChI=1S/C12H13NOS/c1-8-4-9(2)12(10(3)5-8)11(14)6-15-7-13/h4-5H,6H2,1-3H3
InChIKeyYZXAAAGYIWNFLW-UHFFFAOYSA-N
MW219.31 g/mol
LogP3.01
Rot. Bonds3

About [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] thiocyanate

[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] thiocyanate (PubChem CID 4920121) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] thiocyanate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] thiocyanate
PubChem CID4920121
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] thiocyanate
SMILESCc1cc(C)c(C(=O)CSC#N)c(C)c1
InChIInChI=1S/C12H13NOS/c1-8-4-9(2)12(10(3)5-8)11(14)6-15-7-13/h4-5H,6H2,1-3H3
InChIKeyYZXAAAGYIWNFLW-UHFFFAOYSA-N
XLogP3.01
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 53.01
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 [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] thiocyanate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] thiocyanate (CID 4920121) is [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] thiocyanate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] thiocyanate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] thiocyanate is Cc1cc(C)c(C(=O)CSC#N)c(C)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] thiocyanate?
The InChIKey is YZXAAAGYIWNFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c1-8-4-9(2)12(10(3)5-8)11(14)6-15-7-13/h4-5H,6H2,1-3H3.
What are the key properties of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] thiocyanate?
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] thiocyanate has a molecular weight of 219.31 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] thiocyanate is sourced from PubChem (CID 4920121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).