3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanylmethyl)azetidine

C13H17NO2S — CID 66288234

IUPAC3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanylmethyl)azetidine
SMILESc1ccc2c(c1)OCC(CSCC1CNC1)O2
InChIInChI=1S/C13H17NO2S/c1-2-4-13-12(3-1)15-7-11(16-13)9-17-8-10-5-14-6-10/h1-4,10-11,14H,5-9H2
InChIKeyOTRRHMRKPBFYNJ-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.78
Rot. Bonds4

About 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanylmethyl)azetidine

3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanylmethyl)azetidine (PubChem CID 66288234) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanylmethyl)azetidine.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanylmethyl)azetidine
PubChem CID66288234
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanylmethyl)azetidine
SMILESc1ccc2c(c1)OCC(CSCC1CNC1)O2
InChIInChI=1S/C13H17NO2S/c1-2-4-13-12(3-1)15-7-11(16-13)9-17-8-10-5-14-6-10/h1-4,10-11,14H,5-9H2
InChIKeyOTRRHMRKPBFYNJ-UHFFFAOYSA-N
XLogP1.78
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanylmethyl)azetidine?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanylmethyl)azetidine (CID 66288234) is 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanylmethyl)azetidine.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanylmethyl)azetidine?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanylmethyl)azetidine is c1ccc2c(c1)OCC(CSCC1CNC1)O2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanylmethyl)azetidine?
The InChIKey is OTRRHMRKPBFYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-2-4-13-12(3-1)15-7-11(16-13)9-17-8-10-5-14-6-10/h1-4,10-11,14H,5-9H2.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanylmethyl)azetidine?
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanylmethyl)azetidine has a molecular weight of 251.35 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanylmethyl)azetidine is sourced from PubChem (CID 66288234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).