3-nitro-2,6-diphenyl-3,4-dihydro-2H-thiopyran

C17H15NO2S — CID 177256291

IUPAC3-nitro-2,6-diphenyl-3,4-dihydro-2H-thiopyran
SMILESO=[N+]([O-])C1CC=C(c2ccccc2)SC1c1ccccc1
InChIInChI=1S/C17H15NO2S/c19-18(20)15-11-12-16(13-7-3-1-4-8-13)21-17(15)14-9-5-2-6-10-14/h1-10,12,15,17H,11H2
InChIKeyBDOUYMZNYQZHQS-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.55
Rot. Bonds3

About 3-nitro-2,6-diphenyl-3,4-dihydro-2H-thiopyran

3-nitro-2,6-diphenyl-3,4-dihydro-2H-thiopyran (PubChem CID 177256291) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-nitro-2,6-diphenyl-3,4-dihydro-2H-thiopyran.

Molecular Properties

Compound Name3-nitro-2,6-diphenyl-3,4-dihydro-2H-thiopyran
PubChem CID177256291
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name3-nitro-2,6-diphenyl-3,4-dihydro-2H-thiopyran
SMILESO=[N+]([O-])C1CC=C(c2ccccc2)SC1c1ccccc1
InChIInChI=1S/C17H15NO2S/c19-18(20)15-11-12-16(13-7-3-1-4-8-13)21-17(15)14-9-5-2-6-10-14/h1-10,12,15,17H,11H2
InChIKeyBDOUYMZNYQZHQS-UHFFFAOYSA-N
XLogP4.55
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.55
H-Bond Donors ≤ 50
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

(3,6-Diphenyl-1,4-dithiin-2-yl)(hydroxy)azane oxide
CID 238622
1,1'-(2-Nitropropane-1,3-diyl)dibenzene
CID 333870
1-Acetylthio-1-phenyl-2-nitroethane
CID 281443
Agn-PC-008edy
CID 11402698
2-[(2R)-1,1,1-trifluoro-3-nitro-2-phenylpropan-2-yl]sulfanylethylbenzene
CID 134952384
1-(trifluoromethyl)-4-[(2R)-1,1,1-trifluoro-3-nitro-2-(2-phenylethylsulfanyl)propan-2-yl]benzene
CID 134952385
N,N-dimethyl-3-nitro-2,5,6-triphenyl-3,4-dihydro-2H-thiopyran-4-amine
CID 2825278
Benzene, [2-nitro-1-(2-propenylthio)ethyl]-
CID 568982
4-[2-Nitro-1-(4-phenylbutylsulfanyl)ethenyl]sulfanylbutylbenzene
CID 10621096
Cwruxifnzrtljp-uhfffaoysa-
CID 14666831
Benzyl(2-methyl-1-nitropropan-2-yl)sulfane
CID 14613816
Nitrobenzyl thioether
CID 53690669

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2,6-diphenyl-3,4-dihydro-2H-thiopyran?
The IUPAC name of 3-nitro-2,6-diphenyl-3,4-dihydro-2H-thiopyran (CID 177256291) is 3-nitro-2,6-diphenyl-3,4-dihydro-2H-thiopyran.
What is the SMILES notation for 3-nitro-2,6-diphenyl-3,4-dihydro-2H-thiopyran?
The canonical SMILES for 3-nitro-2,6-diphenyl-3,4-dihydro-2H-thiopyran is O=[N+]([O-])C1CC=C(c2ccccc2)SC1c1ccccc1.
What is the InChIKey of 3-nitro-2,6-diphenyl-3,4-dihydro-2H-thiopyran?
The InChIKey is BDOUYMZNYQZHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c19-18(20)15-11-12-16(13-7-3-1-4-8-13)21-17(15)14-9-5-2-6-10-14/h1-10,12,15,17H,11H2.
What are the key properties of 3-nitro-2,6-diphenyl-3,4-dihydro-2H-thiopyran?
3-nitro-2,6-diphenyl-3,4-dihydro-2H-thiopyran has a molecular weight of 297.38 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2,6-diphenyl-3,4-dihydro-2H-thiopyran is sourced from PubChem (CID 177256291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).