[(2S)-2-(4-hydroxyphenyl)-2-(4-phenylphenyl)ethyl] thiocyanate

C21H17NOS — CID 88998657

IUPAC[(2S)-2-(4-hydroxyphenyl)-2-(4-phenylphenyl)ethyl] thiocyanate
SMILESN#CSC[C@H](c1ccc(O)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H17NOS/c22-15-24-14-21(19-10-12-20(23)13-11-19)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-13,21,23H,14H2/t21-/m0/s1
InChIKeyNJNLJPCULPQJAZ-NRFANRHFSA-N
MW331.44 g/mol
LogP5.41
Rot. Bonds5

About [(2S)-2-(4-hydroxyphenyl)-2-(4-phenylphenyl)ethyl] thiocyanate

[(2S)-2-(4-hydroxyphenyl)-2-(4-phenylphenyl)ethyl] thiocyanate (PubChem CID 88998657) has the molecular formula C21H17NOS and a molecular weight of 331.44 g/mol. Its IUPAC name is [(2S)-2-(4-hydroxyphenyl)-2-(4-phenylphenyl)ethyl] thiocyanate.

Molecular Properties

Compound Name[(2S)-2-(4-hydroxyphenyl)-2-(4-phenylphenyl)ethyl] thiocyanate
PubChem CID88998657
Molecular FormulaC21H17NOS
Molecular Weight331.44 g/mol
Exact Mass331.10
IUPAC Name[(2S)-2-(4-hydroxyphenyl)-2-(4-phenylphenyl)ethyl] thiocyanate
SMILESN#CSC[C@H](c1ccc(O)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H17NOS/c22-15-24-14-21(19-10-12-20(23)13-11-19)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-13,21,23H,14H2/t21-/m0/s1
InChIKeyNJNLJPCULPQJAZ-NRFANRHFSA-N
XLogP5.41
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.44
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxyphenyl)-3-phenylpropanenitrile
CID 150364879
benzene-1,4-diol;bis(1,1'-biphenyl)
CID 161250566
2-methylsulfanyl-1-(4-phenylphenyl)ethanol
CID 15033009
4-[1-hydroxy-2-(4-phenylanilino)ethyl]phenol
CID 11551259
[2-oxo-2-(4-phenylphenyl)ethyl] thiocyanate
CID 13180596
benzene;1,1'-biphenyl;phenol
CID 159528072
ethane;phenol;1-phenyl-4-propan-2-ylbenzene
CID 159836751
(2-methoxy-2-phenylethyl) thiocyanate
CID 150744738
2-ethylsulfanyl-1-(4-phenylphenyl)ethanol
CID 65455892
1-(1,3-diphenylprop-2-ynyl)-4-phenylbenzene
CID 102164234
[2-(4-methylphenyl)-3-thiocyanatopropyl] thiocyanate
CID 19049705
(1S)-2-bromo-1-(4-phenylphenyl)ethanol
CID 13479158

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4-hydroxyphenyl)-2-(4-phenylphenyl)ethyl] thiocyanate?
The IUPAC name of [(2S)-2-(4-hydroxyphenyl)-2-(4-phenylphenyl)ethyl] thiocyanate (CID 88998657) is [(2S)-2-(4-hydroxyphenyl)-2-(4-phenylphenyl)ethyl] thiocyanate.
What is the SMILES notation for [(2S)-2-(4-hydroxyphenyl)-2-(4-phenylphenyl)ethyl] thiocyanate?
The canonical SMILES for [(2S)-2-(4-hydroxyphenyl)-2-(4-phenylphenyl)ethyl] thiocyanate is N#CSC[C@H](c1ccc(O)cc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(2S)-2-(4-hydroxyphenyl)-2-(4-phenylphenyl)ethyl] thiocyanate?
The InChIKey is NJNLJPCULPQJAZ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H17NOS/c22-15-24-14-21(19-10-12-20(23)13-11-19)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-13,21,23H,14H2/t21-/m0/s1.
What are the key properties of [(2S)-2-(4-hydroxyphenyl)-2-(4-phenylphenyl)ethyl] thiocyanate?
[(2S)-2-(4-hydroxyphenyl)-2-(4-phenylphenyl)ethyl] thiocyanate has a molecular weight of 331.44 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4-hydroxyphenyl)-2-(4-phenylphenyl)ethyl] thiocyanate is sourced from PubChem (CID 88998657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).