1-(4-nitrophenyl)sulfanylpyrrolidine

C10H12N2O2S — CID 23789831

IUPAC1-(4-nitrophenyl)sulfanylpyrrolidine
SMILESO=[N+]([O-])c1ccc(SN2CCCC2)cc1
InChIInChI=1S/C10H12N2O2S/c13-12(14)9-3-5-10(6-4-9)15-11-7-1-2-8-11/h3-6H,1-2,7-8H2
InChIKeyPLWHHUYUHLALOD-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.70
Rot. Bonds3

About 1-(4-nitrophenyl)sulfanylpyrrolidine

1-(4-nitrophenyl)sulfanylpyrrolidine (PubChem CID 23789831) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is 1-(4-nitrophenyl)sulfanylpyrrolidine.

Molecular Properties

Compound Name1-(4-nitrophenyl)sulfanylpyrrolidine
PubChem CID23789831
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC Name1-(4-nitrophenyl)sulfanylpyrrolidine
SMILESO=[N+]([O-])c1ccc(SN2CCCC2)cc1
InChIInChI=1S/C10H12N2O2S/c13-12(14)9-3-5-10(6-4-9)15-11-7-1-2-8-11/h3-6H,1-2,7-8H2
InChIKeyPLWHHUYUHLALOD-UHFFFAOYSA-N
XLogP2.70
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.70
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)sulfanylpyrrolidine?
The IUPAC name of 1-(4-nitrophenyl)sulfanylpyrrolidine (CID 23789831) is 1-(4-nitrophenyl)sulfanylpyrrolidine.
What is the SMILES notation for 1-(4-nitrophenyl)sulfanylpyrrolidine?
The canonical SMILES for 1-(4-nitrophenyl)sulfanylpyrrolidine is O=[N+]([O-])c1ccc(SN2CCCC2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)sulfanylpyrrolidine?
The InChIKey is PLWHHUYUHLALOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c13-12(14)9-3-5-10(6-4-9)15-11-7-1-2-8-11/h3-6H,1-2,7-8H2.
What are the key properties of 1-(4-nitrophenyl)sulfanylpyrrolidine?
1-(4-nitrophenyl)sulfanylpyrrolidine has a molecular weight of 224.28 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)sulfanylpyrrolidine is sourced from PubChem (CID 23789831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).