5-(4-nitrophenyl)spiro[2,5-dihydrothiopyran-6,9'-fluorene]

C23H17NO2S — CID 100928471

IUPAC5-(4-nitrophenyl)spiro[2,5-dihydrothiopyran-6,9'-fluorene]
SMILESO=[N+]([O-])c1ccc(C2C=CCSC23c2ccccc2-c2ccccc23)cc1
InChIInChI=1S/C23H17NO2S/c25-24(26)17-13-11-16(12-14-17)20-10-5-15-27-23(20)21-8-3-1-6-18(21)19-7-2-4-9-22(19)23/h1-14,20H,15H2
InChIKeyJSEXTDUNDWNEPR-UHFFFAOYSA-N
MW371.46 g/mol
LogP5.91
Rot. Bonds2

About 5-(4-nitrophenyl)spiro[2,5-dihydrothiopyran-6,9'-fluorene]

5-(4-nitrophenyl)spiro[2,5-dihydrothiopyran-6,9'-fluorene] (PubChem CID 100928471) has the molecular formula C23H17NO2S and a molecular weight of 371.46 g/mol. Its IUPAC name is 5-(4-nitrophenyl)spiro[2,5-dihydrothiopyran-6,9'-fluorene].

Molecular Properties

Compound Name5-(4-nitrophenyl)spiro[2,5-dihydrothiopyran-6,9'-fluorene]
PubChem CID100928471
Molecular FormulaC23H17NO2S
Molecular Weight371.46 g/mol
Exact Mass371.10
IUPAC Name5-(4-nitrophenyl)spiro[2,5-dihydrothiopyran-6,9'-fluorene]
SMILESO=[N+]([O-])c1ccc(C2C=CCSC23c2ccccc2-c2ccccc23)cc1
InChIInChI=1S/C23H17NO2S/c25-24(26)17-13-11-16(12-14-17)20-10-5-15-27-23(20)21-8-3-1-6-18(21)19-7-2-4-9-22(19)23/h1-14,20H,15H2
InChIKeyJSEXTDUNDWNEPR-UHFFFAOYSA-N
XLogP5.91
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.46
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-(4-nitrophenyl)spiro[1,4-dihydroimidazole-5,9'-fluorene]
CID 122365548
CID 101429522
CID 101429522
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
(2S)-2-(4-nitrophenyl)-3,1-benzoxathiin-4-one
CID 703671
1-(4-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
CID 102592061
10-(4-nitrophenyl)spiro[acridine-9,9'-fluorene]
CID 143268859
(2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane
CID 100817075
3-nitro-9,10-dihydrophenanthrene
CID 614448
1-cyclopenta-2,4-dien-1-yl-4-nitrobenzene
CID 627934
(4R,5S)-4-(4-nitrophenyl)-1,3-dioxan-5-ol
CID 670521
1-cyclohex-3-en-1-yl-4-nitrobenzene
CID 59994616
cyclohexane;ethene;nitrobenzene
CID 174971101

Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)spiro[2,5-dihydrothiopyran-6,9'-fluorene]?
The IUPAC name of 5-(4-nitrophenyl)spiro[2,5-dihydrothiopyran-6,9'-fluorene] (CID 100928471) is 5-(4-nitrophenyl)spiro[2,5-dihydrothiopyran-6,9'-fluorene].
What is the SMILES notation for 5-(4-nitrophenyl)spiro[2,5-dihydrothiopyran-6,9'-fluorene]?
The canonical SMILES for 5-(4-nitrophenyl)spiro[2,5-dihydrothiopyran-6,9'-fluorene] is O=[N+]([O-])c1ccc(C2C=CCSC23c2ccccc2-c2ccccc23)cc1.
What is the InChIKey of 5-(4-nitrophenyl)spiro[2,5-dihydrothiopyran-6,9'-fluorene]?
The InChIKey is JSEXTDUNDWNEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO2S/c25-24(26)17-13-11-16(12-14-17)20-10-5-15-27-23(20)21-8-3-1-6-18(21)19-7-2-4-9-22(19)23/h1-14,20H,15H2.
What are the key properties of 5-(4-nitrophenyl)spiro[2,5-dihydrothiopyran-6,9'-fluorene]?
5-(4-nitrophenyl)spiro[2,5-dihydrothiopyran-6,9'-fluorene] has a molecular weight of 371.46 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)spiro[2,5-dihydrothiopyran-6,9'-fluorene] is sourced from PubChem (CID 100928471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).