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

C19H13F3N4S — CID 1244091

IUPAC(8S,8aR)-6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)[C@H](c2ccccc2C(F)(F)F)[C@H]2CSCC=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/t14-,16+/m0/s1
InChIKeyUAPYAUOPIUSTSK-GOEBONIOSA-N
MW386.40 g/mol
LogP3.86
Rot. Bonds1

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

(8S,8aR)-6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile (PubChem CID 1244091) has the molecular formula C19H13F3N4S and a molecular weight of 386.40 g/mol. Its IUPAC name is (8S,8aR)-6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8S,8aR)-6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile
PubChem CID1244091
Molecular FormulaC19H13F3N4S
Molecular Weight386.40 g/mol
Exact Mass386.08
IUPAC Name(8S,8aR)-6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)[C@H](c2ccccc2C(F)(F)F)[C@H]2CSCC=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/t14-,16+/m0/s1
InChIKeyUAPYAUOPIUSTSK-GOEBONIOSA-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 (8S,8aR)-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

Related Compounds

6-Amino-8-[4-(propan-2-YL)phenyl]-3,7,8,8A-tetrahydro-1H-isothiochromene-5,7,7-tricarbonitrile
CID 3357402
6-amino-8-(4-methylphenyl)-8,8a-dihydro-1H-isothiochromene-5,7,7(3H)-tricarbonitrile
CID 3239644
6-amino-8-[2-(trifluoromethyl)phenyl]-8,8a-dihydro-1H-isothiochromene-5,7,7(3H)-tricarbonitrile
CID 3504616
2-Amino-4-(4-fluorophenyl)-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalenetricarbonitrile
CID 573371
2-amino-4-(2,4-difluorophenyl)-4a,5,6,7-tetrahydronaphthalene-1,3,3(4H)-tricarbonitrile
CID 3309964
2-amino-4-(3-fluorophenyl)-4a,5,6,7-tetrahydronaphthalene-1,3,3(4H)-tricarbonitrile
CID 2838948
2-amino-4-(2-fluorophenyl)-4a,5,6,7-tetrahydronaphthalene-1,3,3(4H)-tricarbonitrile
CID 2839483
6-amino-8-(4-fluorophenyl)-8,8a-dihydro-1H-isothiochromene-5,7,7(3H)-tricarbonitrile
CID 3156527
2-amino-4-[2-(trifluoromethyl)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 4985605
6-Amino-3,5-dicyano-2,4-bis(2-fluorophenyl)-3,4-dihydro-2h-thiopyran-3-carbothioamide
CID 166611230
(4R,4aS)-2-amino-4-(4-fluorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 679297
(8R,8aS)-6-amino-8-(4-fluorophenyl)-8,8a-dihydro-1H-isothiochromene-5,7,7(3H)-tricarbonitrile
CID 682985

Frequently Asked Questions

What is the IUPAC name of (8S,8aR)-6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile?
The IUPAC name of (8S,8aR)-6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile (CID 1244091) is (8S,8aR)-6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile.
What is the SMILES notation for (8S,8aR)-6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile?
The canonical SMILES for (8S,8aR)-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@H](c2ccccc2C(F)(F)F)[C@H]2CSCC=C12.
What is the InChIKey of (8S,8aR)-6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile?
The InChIKey is UAPYAUOPIUSTSK-GOEBONIOSA-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/t14-,16+/m0/s1.
What are the key properties of (8S,8aR)-6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile?
(8S,8aR)-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 (8S,8aR)-6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile is sourced from PubChem (CID 1244091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).