6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile

C19H13F3N4S — CID 3504616

IUPAC6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)C(c2ccccc2C(F)(F)F)C2CSCC=C12
InChIInChI=1S/C19H13F3N4S/c20-19(21,22)15-4-2-1-3-12(15)16-14-8-27-6-5-11(14)13(7-23)17(26)18(16,9-24)10-25/h1-5,14,16H,6,8,26H2
InChIKeyUAPYAUOPIUSTSK-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.86
Rot. Bonds1

About 6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile

6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile (PubChem CID 3504616) has the molecular formula C19H13F3N4S and a molecular weight of 386.40 g/mol. Its IUPAC name is 6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile
PubChem CID3504616
Molecular FormulaC19H13F3N4S
Molecular Weight386.40 g/mol
Exact Mass386.08
IUPAC Name6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)C(c2ccccc2C(F)(F)F)C2CSCC=C12
InChIInChI=1S/C19H13F3N4S/c20-19(21,22)15-4-2-1-3-12(15)16-14-8-27-6-5-11(14)13(7-23)17(26)18(16,9-24)10-25/h1-5,14,16H,6,8,26H2
InChIKeyUAPYAUOPIUSTSK-UHFFFAOYSA-N
XLogP3.86
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

Analyze 6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile?
The IUPAC name of 6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile (CID 3504616) is 6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile.
What is the SMILES notation for 6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile?
The canonical SMILES for 6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile is N#CC1=C(N)C(C#N)(C#N)C(c2ccccc2C(F)(F)F)C2CSCC=C12.
What is the InChIKey of 6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile?
The InChIKey is UAPYAUOPIUSTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4S/c20-19(21,22)15-4-2-1-3-12(15)16-14-8-27-6-5-11(14)13(7-23)17(26)18(16,9-24)10-25/h1-5,14,16H,6,8,26H2.
What are the key properties of 6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile?
6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile has a molecular weight of 386.40 g/mol, XLogP of 3.86, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile is sourced from PubChem (CID 3504616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).