3-[(3-nitrophenyl)methylsulfanylmethyl]azetidine

C11H14N2O2S — CID 66290311

IUPAC3-[(3-nitrophenyl)methylsulfanylmethyl]azetidine
SMILESO=[N+]([O-])c1cccc(CSCC2CNC2)c1
InChIInChI=1S/C11H14N2O2S/c14-13(15)11-3-1-2-9(4-11)7-16-8-10-5-12-6-10/h1-4,10,12H,5-8H2
InChIKeyLWCHLXKMHCPCCZ-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.05
Rot. Bonds5

About 3-[(3-nitrophenyl)methylsulfanylmethyl]azetidine

3-[(3-nitrophenyl)methylsulfanylmethyl]azetidine (PubChem CID 66290311) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 3-[(3-nitrophenyl)methylsulfanylmethyl]azetidine.

Molecular Properties

Compound Name3-[(3-nitrophenyl)methylsulfanylmethyl]azetidine
PubChem CID66290311
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name3-[(3-nitrophenyl)methylsulfanylmethyl]azetidine
SMILESO=[N+]([O-])c1cccc(CSCC2CNC2)c1
InChIInChI=1S/C11H14N2O2S/c14-13(15)11-3-1-2-9(4-11)7-16-8-10-5-12-6-10/h1-4,10,12H,5-8H2
InChIKeyLWCHLXKMHCPCCZ-UHFFFAOYSA-N
XLogP2.05
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.05
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-[(3-methoxy-5-nitrophenyl)methylsulfanylmethyl]azetidine
CID 81154861
3-[(3-nitrophenyl)methylsulfonylmethyl]azetidine
CID 81198561
3-[(2-methyl-3-nitrophenyl)methylsulfanylmethyl]azetidine
CID 66290319
N-(azetidin-3-yl)-2-(3-nitrophenyl)acetamide
CID 113265632
2-(3-nitrophenyl)-N-(pyrrolidin-3-ylmethyl)acetamide
CID 91660403
3-[2-[(3-nitrophenyl)methoxy]ethyl]pyrrolidine
CID 114795921
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(3-nitrophenyl)ethanone
CID 104541093
5-methyl-4-[(3-nitrophenyl)methylsulfanyl]-1,3-diazinan-2-one
CID 73330132
S-[(3-nitrophenyl)methyl] ethanethioate
CID 58531936
3-(3-nitrophenyl)-N-(piperidin-3-ylmethyl)propanamide
CID 119460321
sodium 2-(3-nitrophenyl)acetate
CID 20571503
4-[[(3-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120963132

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitrophenyl)methylsulfanylmethyl]azetidine?
The IUPAC name of 3-[(3-nitrophenyl)methylsulfanylmethyl]azetidine (CID 66290311) is 3-[(3-nitrophenyl)methylsulfanylmethyl]azetidine.
What is the SMILES notation for 3-[(3-nitrophenyl)methylsulfanylmethyl]azetidine?
The canonical SMILES for 3-[(3-nitrophenyl)methylsulfanylmethyl]azetidine is O=[N+]([O-])c1cccc(CSCC2CNC2)c1.
What is the InChIKey of 3-[(3-nitrophenyl)methylsulfanylmethyl]azetidine?
The InChIKey is LWCHLXKMHCPCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c14-13(15)11-3-1-2-9(4-11)7-16-8-10-5-12-6-10/h1-4,10,12H,5-8H2.
What are the key properties of 3-[(3-nitrophenyl)methylsulfanylmethyl]azetidine?
3-[(3-nitrophenyl)methylsulfanylmethyl]azetidine has a molecular weight of 238.31 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitrophenyl)methylsulfanylmethyl]azetidine is sourced from PubChem (CID 66290311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).