3-(3-phenoxypropylsulfonylmethyl)azetidine

C13H19NO3S — CID 81198246

IUPAC3-(3-phenoxypropylsulfonylmethyl)azetidine
SMILESO=S(=O)(CCCOc1ccccc1)CC1CNC1
InChIInChI=1S/C13H19NO3S/c15-18(16,11-12-9-14-10-12)8-4-7-17-13-5-2-1-3-6-13/h1-3,5-6,12,14H,4,7-11H2
InChIKeyPKDGKYUGLCGVGP-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.09
Rot. Bonds7

About 3-(3-phenoxypropylsulfonylmethyl)azetidine

3-(3-phenoxypropylsulfonylmethyl)azetidine (PubChem CID 81198246) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-(3-phenoxypropylsulfonylmethyl)azetidine.

Molecular Properties

Compound Name3-(3-phenoxypropylsulfonylmethyl)azetidine
PubChem CID81198246
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name3-(3-phenoxypropylsulfonylmethyl)azetidine
SMILESO=S(=O)(CCCOc1ccccc1)CC1CNC1
InChIInChI=1S/C13H19NO3S/c15-18(16,11-12-9-14-10-12)8-4-7-17-13-5-2-1-3-6-13/h1-3,5-6,12,14H,4,7-11H2
InChIKeyPKDGKYUGLCGVGP-UHFFFAOYSA-N
XLogP1.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-phenylethylsulfonylmethyl)azetidine
CID 81198425
3-phenoxypropane-1-sulfonyl chloride
CID 62937989
trichloro(3-phenoxypropyl)-λ4-sulfane
CID 170234656
3-(2-phenoxyethylsulfanylmethyl)azetidine
CID 66289679
2-(azetidin-3-yl)-N-(2-phenoxyethyl)acetamide
CID 64609991
4-(3-phenoxypropylsulfonyl)butan-2-amine
CID 81193496
3-(4-phenoxybutylsulfonyl)propanoic acid
CID 82180539
dichloro-bis(3-phenoxypropyl)-λ4-sulfane
CID 126763553
N-(3-azabicyclo[3.1.0]hexan-6-yl)-3-phenoxypropanamide
CID 43594528
1-(azetidin-3-yl)-N-phenylmethanesulfonamide
CID 115035680
(3R)-3-(2-phenoxyethyl)piperidine
CID 26192392
3-[2-(4-benzylphenoxy)ethyl]azetidine
CID 107391708

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenoxypropylsulfonylmethyl)azetidine?
The IUPAC name of 3-(3-phenoxypropylsulfonylmethyl)azetidine (CID 81198246) is 3-(3-phenoxypropylsulfonylmethyl)azetidine.
What is the SMILES notation for 3-(3-phenoxypropylsulfonylmethyl)azetidine?
The canonical SMILES for 3-(3-phenoxypropylsulfonylmethyl)azetidine is O=S(=O)(CCCOc1ccccc1)CC1CNC1.
What is the InChIKey of 3-(3-phenoxypropylsulfonylmethyl)azetidine?
The InChIKey is PKDGKYUGLCGVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c15-18(16,11-12-9-14-10-12)8-4-7-17-13-5-2-1-3-6-13/h1-3,5-6,12,14H,4,7-11H2.
What are the key properties of 3-(3-phenoxypropylsulfonylmethyl)azetidine?
3-(3-phenoxypropylsulfonylmethyl)azetidine has a molecular weight of 269.37 g/mol, XLogP of 1.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenoxypropylsulfonylmethyl)azetidine is sourced from PubChem (CID 81198246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).