5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yl)-4H-thiopyran

C26H29NO2S — CID 144794679

IUPAC5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yl)-4H-thiopyran
SMILESCc1cc(CC2=CSC(c3cccc4c3CCCC4)=CC2)c(C)cc1CC[N+](=O)[O-]
InChIInChI=1S/C26H29NO2S/c1-18-15-23(19(2)14-22(18)12-13-27(28)29)16-20-10-11-26(30-17-20)25-9-5-7-21-6-3-4-8-24(21)25/h5,7,9,11,14-15,17H,3-4,6,8,10,12-13,16H2,1-2H3
InChIKeySBZIZTRHOQYLEU-UHFFFAOYSA-N
MW419.59 g/mol
LogP6.61
Rot. Bonds6

About 5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yl)-4H-thiopyran

5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yl)-4H-thiopyran (PubChem CID 144794679) has the molecular formula C26H29NO2S and a molecular weight of 419.59 g/mol. Its IUPAC name is 5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yl)-4H-thiopyran.

Molecular Properties

Compound Name5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yl)-4H-thiopyran
PubChem CID144794679
Molecular FormulaC26H29NO2S
Molecular Weight419.59 g/mol
Exact Mass419.19
IUPAC Name5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yl)-4H-thiopyran
SMILESCc1cc(CC2=CSC(c3cccc4c3CCCC4)=CC2)c(C)cc1CC[N+](=O)[O-]
InChIInChI=1S/C26H29NO2S/c1-18-15-23(19(2)14-22(18)12-13-27(28)29)16-20-10-11-26(30-17-20)25-9-5-7-21-6-3-4-8-24(21)25/h5,7,9,11,14-15,17H,3-4,6,8,10,12-13,16H2,1-2H3
InChIKeySBZIZTRHOQYLEU-UHFFFAOYSA-N
XLogP6.61
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 56.61
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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Frequently Asked Questions

What is the IUPAC name of 5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yl)-4H-thiopyran?
The IUPAC name of 5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yl)-4H-thiopyran (CID 144794679) is 5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yl)-4H-thiopyran.
What is the SMILES notation for 5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yl)-4H-thiopyran?
The canonical SMILES for 5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yl)-4H-thiopyran is Cc1cc(CC2=CSC(c3cccc4c3CCCC4)=CC2)c(C)cc1CC[N+](=O)[O-].
What is the InChIKey of 5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yl)-4H-thiopyran?
The InChIKey is SBZIZTRHOQYLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO2S/c1-18-15-23(19(2)14-22(18)12-13-27(28)29)16-20-10-11-26(30-17-20)25-9-5-7-21-6-3-4-8-24(21)25/h5,7,9,11,14-15,17H,3-4,6,8,10,12-13,16H2,1-2H3.
What are the key properties of 5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yl)-4H-thiopyran?
5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yl)-4H-thiopyran has a molecular weight of 419.59 g/mol, XLogP of 6.61, 6 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-(5,6,7,8-tetrahydronaphthalen-1-yl)-4H-thiopyran is sourced from PubChem (CID 144794679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).