[(2S,3R,4S)-6-(4-fluorophenyl)-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-yl]-dimethylazanium

C23H22FN2O2S+ — CID 11890942

IUPAC[(2S,3R,4S)-6-(4-fluorophenyl)-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-yl]-dimethylazanium
SMILESC[NH+](C)[C@H]1C=C(c2ccc(F)cc2)S[C@@H](c2cccc3ccccc23)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C23H21FN2O2S/c1-25(2)20-14-21(16-10-12-17(24)13-11-16)29-23(22(20)26(27)28)19-9-5-7-15-6-3-4-8-18(15)19/h3-14,20,22-23H,1-2H3/p+1/t20-,22+,23-/m0/s1
InChIKeyMNJXGDUELBAQKA-WWNPGLIZSA-O
MW409.51 g/mol
LogP3.97
Rot. Bonds4

About [(2S,3R,4S)-6-(4-fluorophenyl)-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-yl]-dimethylazanium

[(2S,3R,4S)-6-(4-fluorophenyl)-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-yl]-dimethylazanium (PubChem CID 11890942) has the molecular formula C23H22FN2O2S+ and a molecular weight of 409.51 g/mol. Its IUPAC name is [(2S,3R,4S)-6-(4-fluorophenyl)-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-yl]-dimethylazanium.

Molecular Properties

Compound Name[(2S,3R,4S)-6-(4-fluorophenyl)-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-yl]-dimethylazanium
PubChem CID11890942
Molecular FormulaC23H22FN2O2S+
Molecular Weight409.51 g/mol
Exact Mass409.14
IUPAC Name[(2S,3R,4S)-6-(4-fluorophenyl)-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-yl]-dimethylazanium
SMILESC[NH+](C)[C@H]1C=C(c2ccc(F)cc2)S[C@@H](c2cccc3ccccc23)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C23H21FN2O2S/c1-25(2)20-14-21(16-10-12-17(24)13-11-16)29-23(22(20)26(27)28)19-9-5-7-15-6-3-4-8-18(15)19/h3-14,20,22-23H,1-2H3/p+1/t20-,22+,23-/m0/s1
InChIKeyMNJXGDUELBAQKA-WWNPGLIZSA-O
XLogP3.97
TPSA47.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-3-nitro-2,5,6-triphenyl-3,4-dihydro-2H-thiopyran-4-amine
CID 2825278
6-(4-fluorophenyl)-N,N-dimethyl-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-amine
CID 2737936
[(2R,3R,4R)-6-(4-fluorophenyl)-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-yl]-dimethylazanium
CID 11890936
(2R,3R,4R)-6-(4-fluorophenyl)-N,N-dimethyl-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-amine
CID 11890937
[(2R,3R,4S)-6-(4-fluorophenyl)-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-yl]-dimethylazanium
CID 11890938
(2R,3R,4S)-6-(4-fluorophenyl)-N,N-dimethyl-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-amine
CID 11890939
[(2S,3R,4R)-6-(4-fluorophenyl)-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-yl]-dimethylazanium
CID 11890940
(2S,3R,4R)-6-(4-fluorophenyl)-N,N-dimethyl-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-amine
CID 11890941
(2S,3R,4S)-6-(4-fluorophenyl)-N,N-dimethyl-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-amine
CID 11890943
dimethyl-[(2S,3S,4S)-3-nitro-2,5,6-triphenyl-3,4-dihydro-2H-thiopyran-4-yl]azanium
CID 7213111
(2S,3S,4S)-N,N-dimethyl-3-nitro-2,5,6-triphenyl-3,4-dihydro-2H-thiopyran-4-amine
CID 7213112
dimethyl-[(2S,3S,4R)-3-nitro-2,5,6-triphenyl-3,4-dihydro-2H-thiopyran-4-yl]azanium
CID 7213114

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-6-(4-fluorophenyl)-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-yl]-dimethylazanium?
The IUPAC name of [(2S,3R,4S)-6-(4-fluorophenyl)-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-yl]-dimethylazanium (CID 11890942) is [(2S,3R,4S)-6-(4-fluorophenyl)-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-yl]-dimethylazanium.
What is the SMILES notation for [(2S,3R,4S)-6-(4-fluorophenyl)-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-yl]-dimethylazanium?
The canonical SMILES for [(2S,3R,4S)-6-(4-fluorophenyl)-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-yl]-dimethylazanium is C[NH+](C)[C@H]1C=C(c2ccc(F)cc2)S[C@@H](c2cccc3ccccc23)[C@@H]1[N+](=O)[O-].
What is the InChIKey of [(2S,3R,4S)-6-(4-fluorophenyl)-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-yl]-dimethylazanium?
The InChIKey is MNJXGDUELBAQKA-WWNPGLIZSA-O. The full InChI is InChI=1S/C23H21FN2O2S/c1-25(2)20-14-21(16-10-12-17(24)13-11-16)29-23(22(20)26(27)28)19-9-5-7-15-6-3-4-8-18(15)19/h3-14,20,22-23H,1-2H3/p+1/t20-,22+,23-/m0/s1.
What are the key properties of [(2S,3R,4S)-6-(4-fluorophenyl)-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-yl]-dimethylazanium?
[(2S,3R,4S)-6-(4-fluorophenyl)-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-yl]-dimethylazanium has a molecular weight of 409.51 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-6-(4-fluorophenyl)-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-yl]-dimethylazanium is sourced from PubChem (CID 11890942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).