[3-oxo-5-thiocyanato-2,4-bis[3-(trifluoromethyl)phenyl]pentyl] thiocyanate

C21H14F6N2OS2 — CID 151282464

IUPAC[3-oxo-5-thiocyanato-2,4-bis[3-(trifluoromethyl)phenyl]pentyl] thiocyanate
SMILESN#CSCC(C(=O)C(CSC#N)c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H14F6N2OS2/c22-20(23,24)15-5-1-3-13(7-15)17(9-31-11-28)19(30)18(10-32-12-29)14-4-2-6-16(8-14)21(25,26)27/h1-8,17-18H,9-10H2
InChIKeyNYRREMPDKWGFDD-UHFFFAOYSA-N
MW488.48 g/mol
LogP6.59
Rot. Bonds8

About [3-oxo-5-thiocyanato-2,4-bis[3-(trifluoromethyl)phenyl]pentyl] thiocyanate

[3-oxo-5-thiocyanato-2,4-bis[3-(trifluoromethyl)phenyl]pentyl] thiocyanate (PubChem CID 151282464) has the molecular formula C21H14F6N2OS2 and a molecular weight of 488.48 g/mol. Its IUPAC name is [3-oxo-5-thiocyanato-2,4-bis[3-(trifluoromethyl)phenyl]pentyl] thiocyanate.

Molecular Properties

Compound Name[3-oxo-5-thiocyanato-2,4-bis[3-(trifluoromethyl)phenyl]pentyl] thiocyanate
PubChem CID151282464
Molecular FormulaC21H14F6N2OS2
Molecular Weight488.48 g/mol
Exact Mass488.05
IUPAC Name[3-oxo-5-thiocyanato-2,4-bis[3-(trifluoromethyl)phenyl]pentyl] thiocyanate
SMILESN#CSCC(C(=O)C(CSC#N)c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H14F6N2OS2/c22-20(23,24)15-5-1-3-13(7-15)17(9-31-11-28)19(30)18(10-32-12-29)14-4-2-6-16(8-14)21(25,26)27/h1-8,17-18H,9-10H2
InChIKeyNYRREMPDKWGFDD-UHFFFAOYSA-N
XLogP6.59
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.48
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 57455752
2-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanol
CID 62791843
1-bromo-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 59713016
2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl cyanide
CID 59713010
azane;2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]acetic acid;propane;hydrate
CID 173385554
2-[cyano-[3-(trifluoromethyl)phenyl]methyl]sulfinyl-2-[3-(trifluoromethyl)phenyl]acetonitrile
CID 54214670
ethyl 2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoate
CID 60723433
N-(2-amino-2-methylpropyl)-2-[3-(trifluoromethyl)phenyl]butanamide;hydrochloride
CID 119628819
tert-butyl 2-cyano-2-[3-(trifluoromethyl)phenyl]acetate
CID 102590069
4-oxo-2-phenyl-4-[3-(trifluoromethyl)phenyl]butanenitrile
CID 154093676
1-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 83225619
ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate
CID 12717579

Frequently Asked Questions

What is the IUPAC name of [3-oxo-5-thiocyanato-2,4-bis[3-(trifluoromethyl)phenyl]pentyl] thiocyanate?
The IUPAC name of [3-oxo-5-thiocyanato-2,4-bis[3-(trifluoromethyl)phenyl]pentyl] thiocyanate (CID 151282464) is [3-oxo-5-thiocyanato-2,4-bis[3-(trifluoromethyl)phenyl]pentyl] thiocyanate.
What is the SMILES notation for [3-oxo-5-thiocyanato-2,4-bis[3-(trifluoromethyl)phenyl]pentyl] thiocyanate?
The canonical SMILES for [3-oxo-5-thiocyanato-2,4-bis[3-(trifluoromethyl)phenyl]pentyl] thiocyanate is N#CSCC(C(=O)C(CSC#N)c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-oxo-5-thiocyanato-2,4-bis[3-(trifluoromethyl)phenyl]pentyl] thiocyanate?
The InChIKey is NYRREMPDKWGFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6N2OS2/c22-20(23,24)15-5-1-3-13(7-15)17(9-31-11-28)19(30)18(10-32-12-29)14-4-2-6-16(8-14)21(25,26)27/h1-8,17-18H,9-10H2.
What are the key properties of [3-oxo-5-thiocyanato-2,4-bis[3-(trifluoromethyl)phenyl]pentyl] thiocyanate?
[3-oxo-5-thiocyanato-2,4-bis[3-(trifluoromethyl)phenyl]pentyl] thiocyanate has a molecular weight of 488.48 g/mol, XLogP of 6.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-5-thiocyanato-2,4-bis[3-(trifluoromethyl)phenyl]pentyl] thiocyanate is sourced from PubChem (CID 151282464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).