(5S,8S,8aR)-8-(4-fluorophenyl)-6-imino-3,5,8,8a-tetrahydro-1H-isothiochromene-5,7,7-tricarbonitrile

C18H13FN4S — CID 11859177

IUPAC(5S,8S,8aR)-8-(4-fluorophenyl)-6-imino-3,5,8,8a-tetrahydro-1H-isothiochromene-5,7,7-tricarbonitrile
SMILES[H]/N=C1\[C@@H](C#N)C2=CCSC[C@@H]2[C@@H](c2ccc(F)cc2)C1(C#N)C#N
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/h1-5,14-16,23H,6,8H2/b23-17+/t14-,15-,16+/m0/s1
InChIKeySRQAKDIRVGERRJ-AXZJICENSA-N
MW336.40 g/mol
LogP3.41
Rot. Bonds1

About (5S,8S,8aR)-8-(4-fluorophenyl)-6-imino-3,5,8,8a-tetrahydro-1H-isothiochromene-5,7,7-tricarbonitrile

(5S,8S,8aR)-8-(4-fluorophenyl)-6-imino-3,5,8,8a-tetrahydro-1H-isothiochromene-5,7,7-tricarbonitrile (PubChem CID 11859177) has the molecular formula C18H13FN4S and a molecular weight of 336.40 g/mol. Its IUPAC name is (5S,8S,8aR)-8-(4-fluorophenyl)-6-imino-3,5,8,8a-tetrahydro-1H-isothiochromene-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(5S,8S,8aR)-8-(4-fluorophenyl)-6-imino-3,5,8,8a-tetrahydro-1H-isothiochromene-5,7,7-tricarbonitrile
PubChem CID11859177
Molecular FormulaC18H13FN4S
Molecular Weight336.40 g/mol
Exact Mass336.08
IUPAC Name(5S,8S,8aR)-8-(4-fluorophenyl)-6-imino-3,5,8,8a-tetrahydro-1H-isothiochromene-5,7,7-tricarbonitrile
SMILES[H]/N=C1\[C@@H](C#N)C2=CCSC[C@@H]2[C@@H](c2ccc(F)cc2)C1(C#N)C#N
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/h1-5,14-16,23H,6,8H2/b23-17+/t14-,15-,16+/m0/s1
InChIKeySRQAKDIRVGERRJ-AXZJICENSA-N
XLogP3.41
TPSA95.22 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 ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5R,8R,8aS)-8-(4-fluorophenyl)-6-imino-3,5,8,8a-tetrahydro-1H-isochromene-5,7,7-tricarbonitrile
CID 11891698
(8R,8aR)-8-(4-fluorophenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7106238
(4S,4aR,6R)-6-tert-butyl-4-(3,4-difluorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 11895433
(8R,8aR)-8-(3,4-difluorophenyl)-2-ethyl-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236558
(8S,8aS)-8-(3,4-difluorophenyl)-2-ethyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7395339
2-imino-4-pyridin-4-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 73129400
(1S,4R,4aR)-4-[4-(dimethylamino)phenyl]-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 6957627
(8R,8aR)-8-(3,4-difluorophenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236554
(8R,8aR)-6-imino-2-methyl-8-phenyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7336453
(8S,8aR)-6-imino-2-methyl-8-phenyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 11878423
(8S,8aS)-8-(2,4-difluorophenyl)-6-imino-2-propan-2-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7113741
(8S,8aS)-2-ethyl-6-imino-8-[4-(trifluoromethyl)phenyl]-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7336521

Frequently Asked Questions

What is the IUPAC name of (5S,8S,8aR)-8-(4-fluorophenyl)-6-imino-3,5,8,8a-tetrahydro-1H-isothiochromene-5,7,7-tricarbonitrile?
The IUPAC name of (5S,8S,8aR)-8-(4-fluorophenyl)-6-imino-3,5,8,8a-tetrahydro-1H-isothiochromene-5,7,7-tricarbonitrile (CID 11859177) is (5S,8S,8aR)-8-(4-fluorophenyl)-6-imino-3,5,8,8a-tetrahydro-1H-isothiochromene-5,7,7-tricarbonitrile.
What is the SMILES notation for (5S,8S,8aR)-8-(4-fluorophenyl)-6-imino-3,5,8,8a-tetrahydro-1H-isothiochromene-5,7,7-tricarbonitrile?
The canonical SMILES for (5S,8S,8aR)-8-(4-fluorophenyl)-6-imino-3,5,8,8a-tetrahydro-1H-isothiochromene-5,7,7-tricarbonitrile is [H]/N=C1\[C@@H](C#N)C2=CCSC[C@@H]2[C@@H](c2ccc(F)cc2)C1(C#N)C#N.
What is the InChIKey of (5S,8S,8aR)-8-(4-fluorophenyl)-6-imino-3,5,8,8a-tetrahydro-1H-isothiochromene-5,7,7-tricarbonitrile?
The InChIKey is SRQAKDIRVGERRJ-AXZJICENSA-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/h1-5,14-16,23H,6,8H2/b23-17+/t14-,15-,16+/m0/s1.
What are the key properties of (5S,8S,8aR)-8-(4-fluorophenyl)-6-imino-3,5,8,8a-tetrahydro-1H-isothiochromene-5,7,7-tricarbonitrile?
(5S,8S,8aR)-8-(4-fluorophenyl)-6-imino-3,5,8,8a-tetrahydro-1H-isothiochromene-5,7,7-tricarbonitrile has a molecular weight of 336.40 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,8aR)-8-(4-fluorophenyl)-6-imino-3,5,8,8a-tetrahydro-1H-isothiochromene-5,7,7-tricarbonitrile is sourced from PubChem (CID 11859177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).