4-(4-nitrophenyl)-1-sulfanylpiperidine

C11H14N2O2S — CID 175488056

IUPAC4-(4-nitrophenyl)-1-sulfanylpiperidine
SMILESO=[N+]([O-])c1ccc(C2CCN(S)CC2)cc1
InChIInChI=1S/C11H14N2O2S/c14-13(15)11-3-1-9(2-4-11)10-5-7-12(16)8-6-10/h1-4,10,16H,5-8H2
InChIKeyDCGKMGWWZJXORK-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.62
Rot. Bonds2

About 4-(4-nitrophenyl)-1-sulfanylpiperidine

4-(4-nitrophenyl)-1-sulfanylpiperidine (PubChem CID 175488056) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-1-sulfanylpiperidine.

Molecular Properties

Compound Name4-(4-nitrophenyl)-1-sulfanylpiperidine
PubChem CID175488056
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name4-(4-nitrophenyl)-1-sulfanylpiperidine
SMILESO=[N+]([O-])c1ccc(C2CCN(S)CC2)cc1
InChIInChI=1S/C11H14N2O2S/c14-13(15)11-3-1-9(2-4-11)10-5-7-12(16)8-6-10/h1-4,10,16H,5-8H2
InChIKeyDCGKMGWWZJXORK-UHFFFAOYSA-N
XLogP2.62
TPSA46.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-(4-nitrophenyl)-1-sulfanylpiperidine with MolForge

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

Launch Full Analysis

Related Compounds

4-(4-nitrophenyl)-1-(1H-pyrazol-4-yl)piperidine
CID 154678488
1-cyclohex-3-en-1-yl-4-nitrobenzene
CID 59994616
7-(4-nitrophenyl)spiro[3.5]nonan-2-one
CID 176741936
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
4-(4-nitrophenyl)piperidine-2,6-dione
CID 53426303
1-(2-chloro-4-nitrophenyl)-4-phenylpiperidine
CID 13176085
(E)-4-[4-(4-nitrophenyl)cyclohexyl]-4-oxobut-2-enoic acid
CID 21233500
[(2S,5R)-5-(4-nitrophenyl)oxan-2-yl]methanamine
CID 125455807
(1R,2S,4R)-4-(4-nitrophenyl)cyclohexane-1,2-dicarboxylic acid
CID 26412216
4-(1-methylpyrazol-4-yl)-1-(4-nitrophenyl)piperidine
CID 133300632
[1-methyl-4-(4-nitrophenyl)piperidin-2-yl]methyl benzenesulfonate
CID 19014432
2-(1-chloropiperidin-4-yl)-4-(4-nitrophenyl)-4,5-dihydro-1,3-thiazole
CID 87085113

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-1-sulfanylpiperidine?
The IUPAC name of 4-(4-nitrophenyl)-1-sulfanylpiperidine (CID 175488056) is 4-(4-nitrophenyl)-1-sulfanylpiperidine.
What is the SMILES notation for 4-(4-nitrophenyl)-1-sulfanylpiperidine?
The canonical SMILES for 4-(4-nitrophenyl)-1-sulfanylpiperidine is O=[N+]([O-])c1ccc(C2CCN(S)CC2)cc1.
What is the InChIKey of 4-(4-nitrophenyl)-1-sulfanylpiperidine?
The InChIKey is DCGKMGWWZJXORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c14-13(15)11-3-1-9(2-4-11)10-5-7-12(16)8-6-10/h1-4,10,16H,5-8H2.
What are the key properties of 4-(4-nitrophenyl)-1-sulfanylpiperidine?
4-(4-nitrophenyl)-1-sulfanylpiperidine has a molecular weight of 238.31 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-1-sulfanylpiperidine is sourced from PubChem (CID 175488056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).