(8R,8aS)-6-amino-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile

C18H13FN4S — CID 682985

IUPAC(8R,8aS)-6-amino-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)[C@@H](c2ccc(F)cc2)[C@@H]2CSCC=C12
InChIInChI=1S/C18H13FN4S/c19-12-3-1-11(2-4-12)16-15-8-24-6-5-13(15)14(7-20)17(23)18(16,9-21)10-22/h1-5,15-16H,6,8,23H2/t15-,16+/m1/s1
InChIKeyOWRZYFCVHSQAEN-CVEARBPZSA-N
MW336.40 g/mol
LogP2.98
Rot. Bonds1

About (8R,8aS)-6-amino-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile

(8R,8aS)-6-amino-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile (PubChem CID 682985) has the molecular formula C18H13FN4S and a molecular weight of 336.40 g/mol. Its IUPAC name is (8R,8aS)-6-amino-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8R,8aS)-6-amino-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile
PubChem CID682985
Molecular FormulaC18H13FN4S
Molecular Weight336.40 g/mol
Exact Mass336.08
IUPAC Name(8R,8aS)-6-amino-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)[C@@H](c2ccc(F)cc2)[C@@H]2CSCC=C12
InChIInChI=1S/C18H13FN4S/c19-12-3-1-11(2-4-12)16-15-8-24-6-5-13(15)14(7-20)17(23)18(16,9-21)10-22/h1-5,15-16H,6,8,23H2/t15-,16+/m1/s1
InChIKeyOWRZYFCVHSQAEN-CVEARBPZSA-N
XLogP2.98
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8R,8aS)-6-amino-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile?
The IUPAC name of (8R,8aS)-6-amino-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile (CID 682985) is (8R,8aS)-6-amino-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile.
What is the SMILES notation for (8R,8aS)-6-amino-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile?
The canonical SMILES for (8R,8aS)-6-amino-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile is N#CC1=C(N)C(C#N)(C#N)[C@@H](c2ccc(F)cc2)[C@@H]2CSCC=C12.
What is the InChIKey of (8R,8aS)-6-amino-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile?
The InChIKey is OWRZYFCVHSQAEN-CVEARBPZSA-N. The full InChI is InChI=1S/C18H13FN4S/c19-12-3-1-11(2-4-12)16-15-8-24-6-5-13(15)14(7-20)17(23)18(16,9-21)10-22/h1-5,15-16H,6,8,23H2/t15-,16+/m1/s1.
What are the key properties of (8R,8aS)-6-amino-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile?
(8R,8aS)-6-amino-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile has a molecular weight of 336.40 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aS)-6-amino-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile is sourced from PubChem (CID 682985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).