3-[(2-nitrophenyl)methylsulfinylmethyl]azetidine

C11H14N2O3S — CID 81197195

IUPAC3-[(2-nitrophenyl)methylsulfinylmethyl]azetidine
SMILESO=[N+]([O-])c1ccccc1CS(=O)CC1CNC1
InChIInChI=1S/C11H14N2O3S/c14-13(15)11-4-2-1-3-10(11)8-17(16)7-9-5-12-6-9/h1-4,9,12H,5-8H2
InChIKeyPJSDXMLORUVYAD-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.06
Rot. Bonds5

About 3-[(2-nitrophenyl)methylsulfinylmethyl]azetidine

3-[(2-nitrophenyl)methylsulfinylmethyl]azetidine (PubChem CID 81197195) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 3-[(2-nitrophenyl)methylsulfinylmethyl]azetidine.

Molecular Properties

Compound Name3-[(2-nitrophenyl)methylsulfinylmethyl]azetidine
PubChem CID81197195
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name3-[(2-nitrophenyl)methylsulfinylmethyl]azetidine
SMILESO=[N+]([O-])c1ccccc1CS(=O)CC1CNC1
InChIInChI=1S/C11H14N2O3S/c14-13(15)11-4-2-1-3-10(11)8-17(16)7-9-5-12-6-9/h1-4,9,12H,5-8H2
InChIKeyPJSDXMLORUVYAD-UHFFFAOYSA-N
XLogP1.06
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.06
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'}

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Related Compounds

3-[(2-chloro-4-nitrophenyl)methylsulfinylmethyl]azetidine
CID 81196282
sodium (2-nitrophenyl)methanesulfinate
CID 165455287
2-(azetidin-3-ylmethylsulfinylmethyl)-4-fluorobenzonitrile
CID 114014880
N-(azetidin-3-yl)-1-(2-nitrophenyl)methanesulfonamide
CID 66185393
3-[(2,4-dichlorophenyl)methylsulfinylmethyl]azetidine
CID 81196456
1-(azetidin-3-yl)-4-[(2-nitrophenyl)methyl]piperazine
CID 66201551
4-[(2-nitrophenyl)methoxy]piperidine
CID 43346289
3-[(2-methyl-3-nitrophenyl)methylsulfanylmethyl]azetidine
CID 66290319
(2S,3S)-3-fluoro-2-[(2-nitrophenyl)methyl]azetidine
CID 125464520
methyl 2-[1-[(2-nitrophenyl)methylsulfinylmethyl]cyclopropyl]acetate
CID 107777796
(2-nitrophenyl)methanol
CID 11923
N-[(2-nitrophenyl)methyl]pyrrolidine-3-carboxamide
CID 63006596

Frequently Asked Questions

What is the IUPAC name of 3-[(2-nitrophenyl)methylsulfinylmethyl]azetidine?
The IUPAC name of 3-[(2-nitrophenyl)methylsulfinylmethyl]azetidine (CID 81197195) is 3-[(2-nitrophenyl)methylsulfinylmethyl]azetidine.
What is the SMILES notation for 3-[(2-nitrophenyl)methylsulfinylmethyl]azetidine?
The canonical SMILES for 3-[(2-nitrophenyl)methylsulfinylmethyl]azetidine is O=[N+]([O-])c1ccccc1CS(=O)CC1CNC1.
What is the InChIKey of 3-[(2-nitrophenyl)methylsulfinylmethyl]azetidine?
The InChIKey is PJSDXMLORUVYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c14-13(15)11-4-2-1-3-10(11)8-17(16)7-9-5-12-6-9/h1-4,9,12H,5-8H2.
What are the key properties of 3-[(2-nitrophenyl)methylsulfinylmethyl]azetidine?
3-[(2-nitrophenyl)methylsulfinylmethyl]azetidine has a molecular weight of 254.31 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-nitrophenyl)methylsulfinylmethyl]azetidine is sourced from PubChem (CID 81197195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).