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

C26H31NO2S — CID 144794664

IUPAC5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-[2-(4-methylphenyl)propan-2-yl]-4H-thiopyran
SMILESCc1ccc(C(C)(C)C2=CCC(Cc3cc(C)c(CC[N+](=O)[O-])cc3C)=CS2)cc1
InChIInChI=1S/C26H31NO2S/c1-18-6-9-24(10-7-18)26(4,5)25-11-8-21(17-30-25)16-23-15-19(2)22(14-20(23)3)12-13-27(28)29/h6-7,9-11,14-15,17H,8,12-13,16H2,1-5H3
InChIKeyDWSFOFVJZXSENS-UHFFFAOYSA-N
MW421.61 g/mol
LogP6.86
Rot. Bonds7

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

5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-[2-(4-methylphenyl)propan-2-yl]-4H-thiopyran (PubChem CID 144794664) has the molecular formula C26H31NO2S and a molecular weight of 421.61 g/mol. Its IUPAC name is 5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-[2-(4-methylphenyl)propan-2-yl]-4H-thiopyran.

Molecular Properties

Compound Name5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-[2-(4-methylphenyl)propan-2-yl]-4H-thiopyran
PubChem CID144794664
Molecular FormulaC26H31NO2S
Molecular Weight421.61 g/mol
Exact Mass421.21
IUPAC Name5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-[2-(4-methylphenyl)propan-2-yl]-4H-thiopyran
SMILESCc1ccc(C(C)(C)C2=CCC(Cc3cc(C)c(CC[N+](=O)[O-])cc3C)=CS2)cc1
InChIInChI=1S/C26H31NO2S/c1-18-6-9-24(10-7-18)26(4,5)25-11-8-21(17-30-25)16-23-15-19(2)22(14-20(23)3)12-13-27(28)29/h6-7,9-11,14-15,17H,8,12-13,16H2,1-5H3
InChIKeyDWSFOFVJZXSENS-UHFFFAOYSA-N
XLogP6.86
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 56.86
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-[2-(4-methylphenyl)propan-2-yl]-4H-thiopyran?
The IUPAC name of 5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-[2-(4-methylphenyl)propan-2-yl]-4H-thiopyran (CID 144794664) is 5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-[2-(4-methylphenyl)propan-2-yl]-4H-thiopyran.
What is the SMILES notation for 5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-[2-(4-methylphenyl)propan-2-yl]-4H-thiopyran?
The canonical SMILES for 5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-[2-(4-methylphenyl)propan-2-yl]-4H-thiopyran is Cc1ccc(C(C)(C)C2=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-[2-(4-methylphenyl)propan-2-yl]-4H-thiopyran?
The InChIKey is DWSFOFVJZXSENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO2S/c1-18-6-9-24(10-7-18)26(4,5)25-11-8-21(17-30-25)16-23-15-19(2)22(14-20(23)3)12-13-27(28)29/h6-7,9-11,14-15,17H,8,12-13,16H2,1-5H3.
What are the key properties of 5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-[2-(4-methylphenyl)propan-2-yl]-4H-thiopyran?
5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-[2-(4-methylphenyl)propan-2-yl]-4H-thiopyran has a molecular weight of 421.61 g/mol, XLogP of 6.86, 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-[2-(4-methylphenyl)propan-2-yl]-4H-thiopyran is sourced from PubChem (CID 144794664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).