3-[2-(4-nitrophenyl)sulfanylethyl]azetidine

C11H14N2O2S — CID 107391956

IUPAC3-[2-(4-nitrophenyl)sulfanylethyl]azetidine
SMILESO=[N+]([O-])c1ccc(SCCC2CNC2)cc1
InChIInChI=1S/C11H14N2O2S/c14-13(15)10-1-3-11(4-2-10)16-6-5-9-7-12-8-9/h1-4,9,12H,5-8H2
InChIKeyYEQBEPOEGNFGDD-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.30
Rot. Bonds5

About 3-[2-(4-nitrophenyl)sulfanylethyl]azetidine

3-[2-(4-nitrophenyl)sulfanylethyl]azetidine (PubChem CID 107391956) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 3-[2-(4-nitrophenyl)sulfanylethyl]azetidine.

Molecular Properties

Compound Name3-[2-(4-nitrophenyl)sulfanylethyl]azetidine
PubChem CID107391956
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name3-[2-(4-nitrophenyl)sulfanylethyl]azetidine
SMILESO=[N+]([O-])c1ccc(SCCC2CNC2)cc1
InChIInChI=1S/C11H14N2O2S/c14-13(15)10-1-3-11(4-2-10)16-6-5-9-7-12-8-9/h1-4,9,12H,5-8H2
InChIKeyYEQBEPOEGNFGDD-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
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

1-(cyclopropylmethylsulfanyl)-4-nitrobenzene
CID 68698105
3-[2-(2-fluoro-4-nitrophenoxy)ethyl]azetidine
CID 107391619
1-butylsulfanyl-4-nitrobenzene
CID 12617397
3-[2-(2-methoxy-5-nitrophenoxy)ethyl]azetidine
CID 107391611
2-[2-(4-nitrophenyl)sulfanylethyl]-N-propylcyclopentan-1-amine
CID 79576656
ethane;3-[(4-nitrophenyl)sulfanylmethyl]oxetane
CID 156816993
1-amino-2-[2-(4-nitrophenyl)sulfanylethyl]cyclopentane-1-carbonitrile
CID 79576932
(3S)-3-[2-(4-nitrophenoxy)ethyl]piperidine
CID 86321527
1-hexylsulfanyl-4-nitrobenzene
CID 13010697
1-dodecylsulfanyl-4-nitrobenzene
CID 13010698
3-(4-nitrophenyl)sulfanylpropanoyl chloride
CID 82041788
1-(2-ethoxyethylsulfanyl)-4-nitrobenzene
CID 57275569

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-nitrophenyl)sulfanylethyl]azetidine?
The IUPAC name of 3-[2-(4-nitrophenyl)sulfanylethyl]azetidine (CID 107391956) is 3-[2-(4-nitrophenyl)sulfanylethyl]azetidine.
What is the SMILES notation for 3-[2-(4-nitrophenyl)sulfanylethyl]azetidine?
The canonical SMILES for 3-[2-(4-nitrophenyl)sulfanylethyl]azetidine is O=[N+]([O-])c1ccc(SCCC2CNC2)cc1.
What is the InChIKey of 3-[2-(4-nitrophenyl)sulfanylethyl]azetidine?
The InChIKey is YEQBEPOEGNFGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c14-13(15)10-1-3-11(4-2-10)16-6-5-9-7-12-8-9/h1-4,9,12H,5-8H2.
What are the key properties of 3-[2-(4-nitrophenyl)sulfanylethyl]azetidine?
3-[2-(4-nitrophenyl)sulfanylethyl]azetidine has a molecular weight of 238.31 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-nitrophenyl)sulfanylethyl]azetidine is sourced from PubChem (CID 107391956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).