(8S,8aR)-6-amino-8-(4-methylphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile

C19H16N4S — CID 704481

IUPAC(8S,8aR)-6-amino-8-(4-methylphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile
SMILESCc1ccc([C@@H]2[C@H]3CSCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1
InChIInChI=1S/C19H16N4S/c1-12-2-4-13(5-3-12)17-16-9-24-7-6-14(16)15(8-20)18(23)19(17,10-21)11-22/h2-6,16-17H,7,9,23H2,1H3/t16-,17+/m0/s1
InChIKeyWGMBQYIBNHRLRP-DLBZAZTESA-N
MW332.43 g/mol
LogP3.15
Rot. Bonds1

About (8S,8aR)-6-amino-8-(4-methylphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile

(8S,8aR)-6-amino-8-(4-methylphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile (PubChem CID 704481) has the molecular formula C19H16N4S and a molecular weight of 332.43 g/mol. Its IUPAC name is (8S,8aR)-6-amino-8-(4-methylphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8S,8aR)-6-amino-8-(4-methylphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile
PubChem CID704481
Molecular FormulaC19H16N4S
Molecular Weight332.43 g/mol
Exact Mass332.11
IUPAC Name(8S,8aR)-6-amino-8-(4-methylphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile
SMILESCc1ccc([C@@H]2[C@H]3CSCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1
InChIInChI=1S/C19H16N4S/c1-12-2-4-13(5-3-12)17-16-9-24-7-6-14(16)15(8-20)18(23)19(17,10-21)11-22/h2-6,16-17H,7,9,23H2,1H3/t16-,17+/m0/s1
InChIKeyWGMBQYIBNHRLRP-DLBZAZTESA-N
XLogP3.15
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.15
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 (8S,8aR)-6-amino-8-(4-methylphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile?
The IUPAC name of (8S,8aR)-6-amino-8-(4-methylphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile (CID 704481) is (8S,8aR)-6-amino-8-(4-methylphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile.
What is the SMILES notation for (8S,8aR)-6-amino-8-(4-methylphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile?
The canonical SMILES for (8S,8aR)-6-amino-8-(4-methylphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile is Cc1ccc([C@@H]2[C@H]3CSCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1.
What is the InChIKey of (8S,8aR)-6-amino-8-(4-methylphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile?
The InChIKey is WGMBQYIBNHRLRP-DLBZAZTESA-N. The full InChI is InChI=1S/C19H16N4S/c1-12-2-4-13(5-3-12)17-16-9-24-7-6-14(16)15(8-20)18(23)19(17,10-21)11-22/h2-6,16-17H,7,9,23H2,1H3/t16-,17+/m0/s1.
What are the key properties of (8S,8aR)-6-amino-8-(4-methylphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile?
(8S,8aR)-6-amino-8-(4-methylphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile has a molecular weight of 332.43 g/mol, XLogP of 3.15, 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-(4-methylphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile is sourced from PubChem (CID 704481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).