1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperidine

C19H22N2O2S — CID 1491025

IUPAC1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperidine
SMILESCc1ccc(Sc2ccc(CN3CCCCC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H22N2O2S/c1-15-5-8-17(9-6-15)24-19-10-7-16(13-18(19)21(22)23)14-20-11-3-2-4-12-20/h5-10,13H,2-4,11-12,14H2,1H3
InChIKeyDMCGEDUQPQSKBS-UHFFFAOYSA-N
MW342.46 g/mol
LogP5.04
Rot. Bonds5

About 1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperidine

1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperidine (PubChem CID 1491025) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is 1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperidine.

Molecular Properties

Compound Name1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperidine
PubChem CID1491025
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperidine
SMILESCc1ccc(Sc2ccc(CN3CCCCC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H22N2O2S/c1-15-5-8-17(9-6-15)24-19-10-7-16(13-18(19)21(22)23)14-20-11-3-2-4-12-20/h5-10,13H,2-4,11-12,14H2,1H3
InChIKeyDMCGEDUQPQSKBS-UHFFFAOYSA-N
XLogP5.04
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.46
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperidine?
The IUPAC name of 1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperidine (CID 1491025) is 1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperidine.
What is the SMILES notation for 1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperidine?
The canonical SMILES for 1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperidine is Cc1ccc(Sc2ccc(CN3CCCCC3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperidine?
The InChIKey is DMCGEDUQPQSKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-15-5-8-17(9-6-15)24-19-10-7-16(13-18(19)21(22)23)14-20-11-3-2-4-12-20/h5-10,13H,2-4,11-12,14H2,1H3.
What are the key properties of 1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperidine?
1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperidine has a molecular weight of 342.46 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperidine is sourced from PubChem (CID 1491025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).