3-[(2-chloro-4-nitrophenyl)methylsulfinylmethyl]azetidine

C11H13ClN2O3S — CID 81196282

IUPAC3-[(2-chloro-4-nitrophenyl)methylsulfinylmethyl]azetidine
SMILESO=[N+]([O-])c1ccc(CS(=O)CC2CNC2)c(Cl)c1
InChIInChI=1S/C11H13ClN2O3S/c12-11-3-10(14(15)16)2-1-9(11)7-18(17)6-8-4-13-5-8/h1-3,8,13H,4-7H2
InChIKeyAGPLEXGFXCOLHP-UHFFFAOYSA-N
MW288.76 g/mol
LogP1.72
Rot. Bonds5

About 3-[(2-chloro-4-nitrophenyl)methylsulfinylmethyl]azetidine

3-[(2-chloro-4-nitrophenyl)methylsulfinylmethyl]azetidine (PubChem CID 81196282) has the molecular formula C11H13ClN2O3S and a molecular weight of 288.76 g/mol. Its IUPAC name is 3-[(2-chloro-4-nitrophenyl)methylsulfinylmethyl]azetidine.

Molecular Properties

Compound Name3-[(2-chloro-4-nitrophenyl)methylsulfinylmethyl]azetidine
PubChem CID81196282
Molecular FormulaC11H13ClN2O3S
Molecular Weight288.76 g/mol
Exact Mass288.03
IUPAC Name3-[(2-chloro-4-nitrophenyl)methylsulfinylmethyl]azetidine
SMILESO=[N+]([O-])c1ccc(CS(=O)CC2CNC2)c(Cl)c1
InChIInChI=1S/C11H13ClN2O3S/c12-11-3-10(14(15)16)2-1-9(11)7-18(17)6-8-4-13-5-8/h1-3,8,13H,4-7H2
InChIKeyAGPLEXGFXCOLHP-UHFFFAOYSA-N
XLogP1.72
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.76
LogP ≤ 51.72
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-[(2,4-dichlorophenyl)methylsulfinylmethyl]azetidine
CID 81196456
2-(2-chloro-4-nitrophenyl)-N-(2-pyrrolidin-3-ylethyl)acetamide
CID 119535731
3-[(2-chloro-4-nitrophenyl)methoxy]pyrrolidine
CID 62327911
4-bromo-2-chloro-1-(cyclopropylmethylsulfinylmethyl)benzene
CID 75427491
3-[(4-chloro-3-fluorophenyl)methylsulfinylmethyl]azetidine
CID 107889691
4-[(2-chloro-4-nitrophenyl)methylsulfinyl]-3-fluoroaniline
CID 81184668
2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline
CID 63622331
1-[(2-chloro-4-nitrophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681499
3-[(2-chloro-4-nitrophenyl)methylsulfinyl]aniline
CID 81181364
N-[(2-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-3-amine
CID 55248936
1-[(2-chloro-4-nitrophenyl)methyl]cyclopropan-1-amine
CID 66026879
2-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-1-methoxy-4-nitrobenzene
CID 99833053

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-nitrophenyl)methylsulfinylmethyl]azetidine?
The IUPAC name of 3-[(2-chloro-4-nitrophenyl)methylsulfinylmethyl]azetidine (CID 81196282) is 3-[(2-chloro-4-nitrophenyl)methylsulfinylmethyl]azetidine.
What is the SMILES notation for 3-[(2-chloro-4-nitrophenyl)methylsulfinylmethyl]azetidine?
The canonical SMILES for 3-[(2-chloro-4-nitrophenyl)methylsulfinylmethyl]azetidine is O=[N+]([O-])c1ccc(CS(=O)CC2CNC2)c(Cl)c1.
What is the InChIKey of 3-[(2-chloro-4-nitrophenyl)methylsulfinylmethyl]azetidine?
The InChIKey is AGPLEXGFXCOLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3S/c12-11-3-10(14(15)16)2-1-9(11)7-18(17)6-8-4-13-5-8/h1-3,8,13H,4-7H2.
What are the key properties of 3-[(2-chloro-4-nitrophenyl)methylsulfinylmethyl]azetidine?
3-[(2-chloro-4-nitrophenyl)methylsulfinylmethyl]azetidine has a molecular weight of 288.76 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-nitrophenyl)methylsulfinylmethyl]azetidine is sourced from PubChem (CID 81196282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).