[2-(ethylsulfonylmethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-8-yl] thiocyanate

C14H15F3N2O2S2 — CID 22735218

IUPAC[2-(ethylsulfonylmethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-8-yl] thiocyanate
SMILESCCS(=O)(=O)CC1CCc2cc(C(F)(F)F)cc(SC#N)c2N1
InChIInChI=1S/C14H15F3N2O2S2/c1-2-23(20,21)7-11-4-3-9-5-10(14(15,16)17)6-12(22-8-18)13(9)19-11/h5-6,11,19H,2-4,7H2,1H3
InChIKeyOOGACRBGPOXRHX-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.44
Rot. Bonds4

About [2-(ethylsulfonylmethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-8-yl] thiocyanate

[2-(ethylsulfonylmethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-8-yl] thiocyanate (PubChem CID 22735218) has the molecular formula C14H15F3N2O2S2 and a molecular weight of 364.41 g/mol. Its IUPAC name is [2-(ethylsulfonylmethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-8-yl] thiocyanate.

Molecular Properties

Compound Name[2-(ethylsulfonylmethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-8-yl] thiocyanate
PubChem CID22735218
Molecular FormulaC14H15F3N2O2S2
Molecular Weight364.41 g/mol
Exact Mass364.05
IUPAC Name[2-(ethylsulfonylmethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-8-yl] thiocyanate
SMILESCCS(=O)(=O)CC1CCc2cc(C(F)(F)F)cc(SC#N)c2N1
InChIInChI=1S/C14H15F3N2O2S2/c1-2-23(20,21)7-11-4-3-9-5-10(14(15,16)17)6-12(22-8-18)13(9)19-11/h5-6,11,19H,2-4,7H2,1H3
InChIKeyOOGACRBGPOXRHX-UHFFFAOYSA-N
XLogP3.44
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(ethylsulfonylmethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-8-yl] thiocyanate?
The IUPAC name of [2-(ethylsulfonylmethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-8-yl] thiocyanate (CID 22735218) is [2-(ethylsulfonylmethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-8-yl] thiocyanate.
What is the SMILES notation for [2-(ethylsulfonylmethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-8-yl] thiocyanate?
The canonical SMILES for [2-(ethylsulfonylmethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-8-yl] thiocyanate is CCS(=O)(=O)CC1CCc2cc(C(F)(F)F)cc(SC#N)c2N1.
What is the InChIKey of [2-(ethylsulfonylmethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-8-yl] thiocyanate?
The InChIKey is OOGACRBGPOXRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2S2/c1-2-23(20,21)7-11-4-3-9-5-10(14(15,16)17)6-12(22-8-18)13(9)19-11/h5-6,11,19H,2-4,7H2,1H3.
What are the key properties of [2-(ethylsulfonylmethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-8-yl] thiocyanate?
[2-(ethylsulfonylmethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-8-yl] thiocyanate has a molecular weight of 364.41 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylsulfonylmethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-8-yl] thiocyanate is sourced from PubChem (CID 22735218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).