5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-4H-thiopyran

C24H27NO2S — CID 144794633

IUPAC5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-4H-thiopyran
SMILESCc1ccc(CC2=CCC(Cc3cc(C)c(CC[N+](=O)[O-])cc3C)=CS2)cc1
InChIInChI=1S/C24H27NO2S/c1-17-4-6-20(7-5-17)15-24-9-8-21(16-28-24)14-23-13-18(2)22(12-19(23)3)10-11-25(26)27/h4-7,9,12-13,16H,8,10-11,14-15H2,1-3H3
InChIKeyKCFIDTQLUZKWSV-UHFFFAOYSA-N
MW393.55 g/mol
LogP6.12
Rot. Bonds7

About 5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-4H-thiopyran

5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-4H-thiopyran (PubChem CID 144794633) has the molecular formula C24H27NO2S and a molecular weight of 393.55 g/mol. Its IUPAC name is 5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-4H-thiopyran.

Molecular Properties

Compound Name5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-4H-thiopyran
PubChem CID144794633
Molecular FormulaC24H27NO2S
Molecular Weight393.55 g/mol
Exact Mass393.18
IUPAC Name5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-4H-thiopyran
SMILESCc1ccc(CC2=CCC(Cc3cc(C)c(CC[N+](=O)[O-])cc3C)=CS2)cc1
InChIInChI=1S/C24H27NO2S/c1-17-4-6-20(7-5-17)15-24-9-8-21(16-28-24)14-23-13-18(2)22(12-19(23)3)10-11-25(26)27/h4-7,9,12-13,16H,8,10-11,14-15H2,1-3H3
InChIKeyKCFIDTQLUZKWSV-UHFFFAOYSA-N
XLogP6.12
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.55
LogP ≤ 56.12
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

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
Benzene, 1,1'-(2-nitroethylidene)bis(4-methyl-
CID 190064
Bis(2-nitro-1-phenylethyl) sulfide
CID 13956613
4'-Fluoro-3,3',5-trimethyl-2-(3-nitropropyl)-1,1'-biphenyl
CID 54040361
1-[(E)-3-[(Z)-1-[4-fluoro-2-(trifluoromethyl)phenyl]prop-1-enyl]sulfanyl-2-methylprop-2-enyl]-2,5-dimethyl-4-(2-nitroethyl)benzene
CID 144794627
1-[(E)-3-[(Z)-1-[4-fluoro-3-(trifluoromethyl)phenyl]prop-1-enyl]sulfanyl-2-methylprop-2-enyl]-2,5-dimethyl-4-(2-nitroethyl)benzene
CID 144794752
[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecylsulfanyl)-2-nitro-1-phenylethyl]benzene
CID 176610594
2-[1-(2,4-Dimethylphenyl)-2-nitro-ethyl]sulfanylethanamine
CID 3008556
(1-Nitromethyl-cyclohexylsulfanylmethyl)-benzene
CID 13956609
(1-Benzylsulfanyl-2-nitroethyl)benzene
CID 24972356
(1-Butan-2-ylsulfanyl-2-nitroethyl)benzene
CID 24808827

Frequently Asked Questions

What is the IUPAC name of 5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-4H-thiopyran?
The IUPAC name of 5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-4H-thiopyran (CID 144794633) is 5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-4H-thiopyran.
What is the SMILES notation for 5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-4H-thiopyran?
The canonical SMILES for 5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-4H-thiopyran is Cc1ccc(CC2=CCC(Cc3cc(C)c(CC[N+](=O)[O-])cc3C)=CS2)cc1.
What is the InChIKey of 5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-4H-thiopyran?
The InChIKey is KCFIDTQLUZKWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2S/c1-17-4-6-20(7-5-17)15-24-9-8-21(16-28-24)14-23-13-18(2)22(12-19(23)3)10-11-25(26)27/h4-7,9,12-13,16H,8,10-11,14-15H2,1-3H3.
What are the key properties of 5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-4H-thiopyran?
5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-4H-thiopyran has a molecular weight of 393.55 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-4H-thiopyran is sourced from PubChem (CID 144794633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).