3-(3-methylazetidin-3-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide

C12H15NO2S — CID 79451210

IUPAC3-(3-methylazetidin-3-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESCC1(C2CS(=O)(=O)c3ccccc32)CNC1
InChIInChI=1S/C12H15NO2S/c1-12(7-13-8-12)10-6-16(14,15)11-5-3-2-4-9(10)11/h2-5,10,13H,6-8H2,1H3
InChIKeySMHBQKGQQBMBDM-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.17
Rot. Bonds1

About 3-(3-methylazetidin-3-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide

3-(3-methylazetidin-3-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide (PubChem CID 79451210) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 3-(3-methylazetidin-3-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-(3-methylazetidin-3-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
PubChem CID79451210
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name3-(3-methylazetidin-3-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESCC1(C2CS(=O)(=O)c3ccccc32)CNC1
InChIInChI=1S/C12H15NO2S/c1-12(7-13-8-12)10-6-16(14,15)11-5-3-2-4-9(10)11/h2-5,10,13H,6-8H2,1H3
InChIKeySMHBQKGQQBMBDM-UHFFFAOYSA-N
XLogP1.17
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylazetidin-3-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of 3-(3-methylazetidin-3-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide (CID 79451210) is 3-(3-methylazetidin-3-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 3-(3-methylazetidin-3-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 3-(3-methylazetidin-3-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide is CC1(C2CS(=O)(=O)c3ccccc32)CNC1.
What is the InChIKey of 3-(3-methylazetidin-3-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The InChIKey is SMHBQKGQQBMBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-12(7-13-8-12)10-6-16(14,15)11-5-3-2-4-9(10)11/h2-5,10,13H,6-8H2,1H3.
What are the key properties of 3-(3-methylazetidin-3-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
3-(3-methylazetidin-3-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide has a molecular weight of 237.32 g/mol, XLogP of 1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylazetidin-3-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 79451210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).