trityl thiocyanate

C20H15NS — CID 4125400

IUPACtrityl thiocyanate
SMILESN#CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H15NS/c21-16-22-20(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H
InChIKeyXIHZIHFTGBIZRQ-UHFFFAOYSA-N
MW301.41 g/mol
LogP5.19
Rot. Bonds4

About trityl thiocyanate

trityl thiocyanate (PubChem CID 4125400) has the molecular formula C20H15NS and a molecular weight of 301.41 g/mol. Its IUPAC name is trityl thiocyanate.

Molecular Properties

Compound Nametrityl thiocyanate
PubChem CID4125400
Molecular FormulaC20H15NS
Molecular Weight301.41 g/mol
Exact Mass301.09
IUPAC Nametrityl thiocyanate
SMILESN#CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H15NS/c21-16-22-20(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H
InChIKeyXIHZIHFTGBIZRQ-UHFFFAOYSA-N
XLogP5.19
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.41
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzenemethanethiol, alpha,alpha-diphenyl-
CID 77281
S-Tritylcysteamine
CID 262764
Thionitrous acid (HNOS), S-(triphenylmethyl) ester
CID 95186
Triphenylmethanesulfenamide
CID 342377
Triphenylmethanesulfenyl Chloride
CID 342378
Sulfide, benzyl trityl
CID 245019
S-trityl ethanethioate
CID 248897
2,5-Diphenyl-1,4-dithiin
CID 245172
1,1',1''-[(Ethylsulfanyl)methanetriyl]tribenzene
CID 238259
(2-Chloroethyl)(trityl)sulfane
CID 279368
3-(Tritylthio)propylamine
CID 24806228
2-(1,1,2-Triphenylethylsulfanyl)ethanamine
CID 66572336

Frequently Asked Questions

What is the IUPAC name of trityl thiocyanate?
The IUPAC name of trityl thiocyanate (CID 4125400) is trityl thiocyanate.
What is the SMILES notation for trityl thiocyanate?
The canonical SMILES for trityl thiocyanate is N#CSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of trityl thiocyanate?
The InChIKey is XIHZIHFTGBIZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NS/c21-16-22-20(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H.
What are the key properties of trityl thiocyanate?
trityl thiocyanate has a molecular weight of 301.41 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trityl thiocyanate is sourced from PubChem (CID 4125400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).