[2-oxo-2-(4-phenylphenyl)ethyl] thiocyanate

C15H11NOS — CID 13180596

IUPAC[2-oxo-2-(4-phenylphenyl)ethyl] thiocyanate
SMILESN#CSCC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C15H11NOS/c16-11-18-10-15(17)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10H2
InChIKeyQJYDISOOLMIUKF-UHFFFAOYSA-N
MW253.33 g/mol
LogP3.75
Rot. Bonds4

About [2-oxo-2-(4-phenylphenyl)ethyl] thiocyanate

[2-oxo-2-(4-phenylphenyl)ethyl] thiocyanate (PubChem CID 13180596) has the molecular formula C15H11NOS and a molecular weight of 253.33 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylphenyl)ethyl] thiocyanate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylphenyl)ethyl] thiocyanate
PubChem CID13180596
Molecular FormulaC15H11NOS
Molecular Weight253.33 g/mol
Exact Mass253.06
IUPAC Name[2-oxo-2-(4-phenylphenyl)ethyl] thiocyanate
SMILESN#CSCC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C15H11NOS/c16-11-18-10-15(17)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10H2
InChIKeyQJYDISOOLMIUKF-UHFFFAOYSA-N
XLogP3.75
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(4-phenylphenyl)ethyl] thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Acetylbiphenyl
CID 7113
4-Methylbenzophenone
CID 8652
4,4'-Dimethylbenzophenone
CID 69148
p-Phenylpropiophenone
CID 95230
2-Naphthoylmethyl thiocyanate
CID 97110
S-(Phenylmethyl) benzenecarbothioate
CID 25954
4-Acetyldiphenylmethane
CID 258457
1-(4-Methylphenyl)-2-phenylethan-1-one
CID 228016
Phenacyl thiocyanate
CID 219693
4-Ethylbenzophenone
CID 28968
1-Phenyl-2-((phenylmethyl)thio)ethan-1-one
CID 75479
Isothiochromanone
CID 78150

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] thiocyanate?
The IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] thiocyanate (CID 13180596) is [2-oxo-2-(4-phenylphenyl)ethyl] thiocyanate.
What is the SMILES notation for [2-oxo-2-(4-phenylphenyl)ethyl] thiocyanate?
The canonical SMILES for [2-oxo-2-(4-phenylphenyl)ethyl] thiocyanate is N#CSCC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenylphenyl)ethyl] thiocyanate?
The InChIKey is QJYDISOOLMIUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NOS/c16-11-18-10-15(17)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10H2.
What are the key properties of [2-oxo-2-(4-phenylphenyl)ethyl] thiocyanate?
[2-oxo-2-(4-phenylphenyl)ethyl] thiocyanate has a molecular weight of 253.33 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylphenyl)ethyl] thiocyanate is sourced from PubChem (CID 13180596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).