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

C18H20N2O2S — CID 1491027

IUPAC1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]pyrrolidine
SMILESCc1ccc(Sc2ccc(CN3CCCC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H20N2O2S/c1-14-4-7-16(8-5-14)23-18-9-6-15(12-17(18)20(21)22)13-19-10-2-3-11-19/h4-9,12H,2-3,10-11,13H2,1H3
InChIKeyDKEZYKPYNGDETM-UHFFFAOYSA-N
MW328.44 g/mol
LogP4.65
Rot. Bonds5

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

1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]pyrrolidine (PubChem CID 1491027) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]pyrrolidine.

Molecular Properties

Compound Name1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]pyrrolidine
PubChem CID1491027
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]pyrrolidine
SMILESCc1ccc(Sc2ccc(CN3CCCC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H20N2O2S/c1-14-4-7-16(8-5-14)23-18-9-6-15(12-17(18)20(21)22)13-19-10-2-3-11-19/h4-9,12H,2-3,10-11,13H2,1H3
InChIKeyDKEZYKPYNGDETM-UHFFFAOYSA-N
XLogP4.65
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 54.65
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'}

Analyze 1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]pyrrolidine?
The IUPAC name of 1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]pyrrolidine (CID 1491027) is 1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]pyrrolidine.
What is the SMILES notation for 1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]pyrrolidine?
The canonical SMILES for 1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]pyrrolidine is Cc1ccc(Sc2ccc(CN3CCCC3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]pyrrolidine?
The InChIKey is DKEZYKPYNGDETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-14-4-7-16(8-5-14)23-18-9-6-15(12-17(18)20(21)22)13-19-10-2-3-11-19/h4-9,12H,2-3,10-11,13H2,1H3.
What are the key properties of 1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]pyrrolidine?
1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]pyrrolidine has a molecular weight of 328.44 g/mol, XLogP of 4.65, 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]pyrrolidine is sourced from PubChem (CID 1491027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).