3-[(2-methyl-3-nitrophenyl)methylsulfanylmethyl]azetidine

C12H16N2O2S — CID 66290319

IUPAC3-[(2-methyl-3-nitrophenyl)methylsulfanylmethyl]azetidine
SMILESCc1c(CSCC2CNC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O2S/c1-9-11(3-2-4-12(9)14(15)16)8-17-7-10-5-13-6-10/h2-4,10,13H,5-8H2,1H3
InChIKeyMLCHTVBLEAECAS-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.36
Rot. Bonds5

About 3-[(2-methyl-3-nitrophenyl)methylsulfanylmethyl]azetidine

3-[(2-methyl-3-nitrophenyl)methylsulfanylmethyl]azetidine (PubChem CID 66290319) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 3-[(2-methyl-3-nitrophenyl)methylsulfanylmethyl]azetidine.

Molecular Properties

Compound Name3-[(2-methyl-3-nitrophenyl)methylsulfanylmethyl]azetidine
PubChem CID66290319
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name3-[(2-methyl-3-nitrophenyl)methylsulfanylmethyl]azetidine
SMILESCc1c(CSCC2CNC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O2S/c1-9-11(3-2-4-12(9)14(15)16)8-17-7-10-5-13-6-10/h2-4,10,13H,5-8H2,1H3
InChIKeyMLCHTVBLEAECAS-UHFFFAOYSA-N
XLogP2.36
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.36
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-nitrophenyl)methylsulfanylmethyl]azetidine
CID 66290311
4-(azetidin-3-ylmethylsulfanylmethyl)-3-nitrobenzamide
CID 66290756
4-methyl-3-[(2-methyl-3-nitrophenyl)methoxy]piperidine
CID 102954275
N-[(2-methyl-3-nitrophenyl)methyl]-2-piperidin-4-ylacetamide
CID 103109432
N-[(2-methyl-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide
CID 103109325
4-methyl-3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 47230688
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
1-[(2-bromo-5-ethylcyclohexyl)methyl]-2-methyl-3-nitrobenzene
CID 63472419
N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103113652
1-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylpiperazine
CID 107350272
3-[2-(2-methyl-6-nitrophenoxy)ethyl]azetidine
CID 107391798
1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908405

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-3-nitrophenyl)methylsulfanylmethyl]azetidine?
The IUPAC name of 3-[(2-methyl-3-nitrophenyl)methylsulfanylmethyl]azetidine (CID 66290319) is 3-[(2-methyl-3-nitrophenyl)methylsulfanylmethyl]azetidine.
What is the SMILES notation for 3-[(2-methyl-3-nitrophenyl)methylsulfanylmethyl]azetidine?
The canonical SMILES for 3-[(2-methyl-3-nitrophenyl)methylsulfanylmethyl]azetidine is Cc1c(CSCC2CNC2)cccc1[N+](=O)[O-].
What is the InChIKey of 3-[(2-methyl-3-nitrophenyl)methylsulfanylmethyl]azetidine?
The InChIKey is MLCHTVBLEAECAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-9-11(3-2-4-12(9)14(15)16)8-17-7-10-5-13-6-10/h2-4,10,13H,5-8H2,1H3.
What are the key properties of 3-[(2-methyl-3-nitrophenyl)methylsulfanylmethyl]azetidine?
3-[(2-methyl-3-nitrophenyl)methylsulfanylmethyl]azetidine has a molecular weight of 252.34 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-3-nitrophenyl)methylsulfanylmethyl]azetidine is sourced from PubChem (CID 66290319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).