3-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)azetidine

C12H15NO2S — CID 66288477

IUPAC3-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)azetidine
SMILESc1cc2c(cc1CSCC1CNC1)OCO2
InChIInChI=1S/C12H15NO2S/c1-2-11-12(15-8-14-11)3-9(1)6-16-7-10-4-13-5-10/h1-3,10,13H,4-8H2
InChIKeyFIBJQYMPSPTRKR-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.87
Rot. Bonds4

About 3-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)azetidine

3-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)azetidine (PubChem CID 66288477) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)azetidine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)azetidine
PubChem CID66288477
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name3-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)azetidine
SMILESc1cc2c(cc1CSCC1CNC1)OCO2
InChIInChI=1S/C12H15NO2S/c1-2-11-12(15-8-14-11)3-9(1)6-16-7-10-4-13-5-10/h1-3,10,13H,4-8H2
InChIKeyFIBJQYMPSPTRKR-UHFFFAOYSA-N
XLogP1.87
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)azetidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-methylazetidin-3-amine
CID 66188232
4-(1,3-benzodioxol-5-ylmethyl)piperidine
CID 17039498
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methylazetidin-3-amine
CID 117040773
2-(1,3-benzodioxol-5-yl)-N-(pyrrolidin-3-ylmethyl)acetamide
CID 115271866
1-(1,3-benzodioxol-5-ylmethylsulfanyl)propan-2-amine
CID 66218496
3-[2-(1,3-benzodioxol-5-yloxy)ethyl]azetidine
CID 107391556
1,3-benzodioxol-5-ylmethyl(cyclopentyl)azanium
CID 4745321
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
CID 54605734
1,3-benzodioxol-5-ylmethyl(trifluoro)boranuide
CID 138967378
5-(2-chloroethyl)-1,3-benzodioxole
CID 15815969
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexylacetamide
CID 17405781
N-(1,3-benzodioxol-5-ylmethyl)-N,4-dimethylpyrrolidine-3-carboxamide
CID 63714960

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)azetidine?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)azetidine (CID 66288477) is 3-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)azetidine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)azetidine?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)azetidine is c1cc2c(cc1CSCC1CNC1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)azetidine?
The InChIKey is FIBJQYMPSPTRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-2-11-12(15-8-14-11)3-9(1)6-16-7-10-4-13-5-10/h1-3,10,13H,4-8H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)azetidine?
3-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)azetidine has a molecular weight of 237.32 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)azetidine is sourced from PubChem (CID 66288477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).