(8S,8aS)-6-amino-8-(5-bromo-2-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,5,7-tricarbonitrile

C18H12BrFN4S — CID 1005872

IUPAC(8S,8aS)-6-amino-8-(5-bromo-2-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,5,7-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)C2=CCSC[C@H]2[C@@H]1c1cc(Br)ccc1F
InChIInChI=1S/C18H12BrFN4S/c19-10-1-2-15(20)11(5-10)16-12(6-21)17(24)18(8-22,9-23)14-3-4-25-7-13(14)16/h1-3,5,13,16H,4,7,24H2/t13-,16-/m1/s1
InChIKeyWPJAIQVCCFQKQO-CZUORRHYSA-N
MW415.29 g/mol
LogP3.74
Rot. Bonds1

About (8S,8aS)-6-amino-8-(5-bromo-2-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,5,7-tricarbonitrile

(8S,8aS)-6-amino-8-(5-bromo-2-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,5,7-tricarbonitrile (PubChem CID 1005872) has the molecular formula C18H12BrFN4S and a molecular weight of 415.29 g/mol. Its IUPAC name is (8S,8aS)-6-amino-8-(5-bromo-2-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,5,7-tricarbonitrile.

Molecular Properties

Compound Name(8S,8aS)-6-amino-8-(5-bromo-2-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,5,7-tricarbonitrile
PubChem CID1005872
Molecular FormulaC18H12BrFN4S
Molecular Weight415.29 g/mol
Exact Mass414.00
IUPAC Name(8S,8aS)-6-amino-8-(5-bromo-2-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,5,7-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)C2=CCSC[C@H]2[C@@H]1c1cc(Br)ccc1F
InChIInChI=1S/C18H12BrFN4S/c19-10-1-2-15(20)11(5-10)16-12(6-21)17(24)18(8-22,9-23)14-3-4-25-7-13(14)16/h1-3,5,13,16H,4,7,24H2/t13-,16-/m1/s1
InChIKeyWPJAIQVCCFQKQO-CZUORRHYSA-N
XLogP3.74
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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6-amino-2-(5-bromo-2-fluorophenyl)-5-methyl-3,4-dihydro-2H-pyridine-5-carbonitrile;fluoromethane
CID 145279658
(8R,8aS)-6-amino-2-ethyl-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 51673506
(8R,8aS)-6-amino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 51665430
(8S,8aS)-6-amino-8-(5-bromo-2-fluorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 1266387
(4R,4aR)-2-amino-4-(2-butoxy-4-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile
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2-(5-bromo-2-fluorophenyl)cyclobutan-1-amine
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(8R,8aR)-6-amino-8-(5-chlorothiophen-2-yl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
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6-amino-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile
CID 3504616
(8S,8aR)-6-amino-8-pyridin-4-yl-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile
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[(1R,2R)-2-(5-bromo-2-fluorophenyl)cyclopropyl]methanamine
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Frequently Asked Questions

What is the IUPAC name of (8S,8aS)-6-amino-8-(5-bromo-2-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,5,7-tricarbonitrile?
The IUPAC name of (8S,8aS)-6-amino-8-(5-bromo-2-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,5,7-tricarbonitrile (CID 1005872) is (8S,8aS)-6-amino-8-(5-bromo-2-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,5,7-tricarbonitrile.
What is the SMILES notation for (8S,8aS)-6-amino-8-(5-bromo-2-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,5,7-tricarbonitrile?
The canonical SMILES for (8S,8aS)-6-amino-8-(5-bromo-2-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,5,7-tricarbonitrile is N#CC1=C(N)C(C#N)(C#N)C2=CCSC[C@H]2[C@@H]1c1cc(Br)ccc1F.
What is the InChIKey of (8S,8aS)-6-amino-8-(5-bromo-2-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,5,7-tricarbonitrile?
The InChIKey is WPJAIQVCCFQKQO-CZUORRHYSA-N. The full InChI is InChI=1S/C18H12BrFN4S/c19-10-1-2-15(20)11(5-10)16-12(6-21)17(24)18(8-22,9-23)14-3-4-25-7-13(14)16/h1-3,5,13,16H,4,7,24H2/t13-,16-/m1/s1.
What are the key properties of (8S,8aS)-6-amino-8-(5-bromo-2-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,5,7-tricarbonitrile?
(8S,8aS)-6-amino-8-(5-bromo-2-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,5,7-tricarbonitrile has a molecular weight of 415.29 g/mol, XLogP of 3.74, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aS)-6-amino-8-(5-bromo-2-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,5,7-tricarbonitrile is sourced from PubChem (CID 1005872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).