6-(3-methylazetidin-2-yl)-3,4-dihydro-2H-thiochromene 1,1-dioxide

C13H17NO2S — CID 116822200

IUPAC6-(3-methylazetidin-2-yl)-3,4-dihydro-2H-thiochromene 1,1-dioxide
SMILESCC1CNC1c1ccc2c(c1)CCCS2(=O)=O
InChIInChI=1S/C13H17NO2S/c1-9-8-14-13(9)11-4-5-12-10(7-11)3-2-6-17(12,15)16/h4-5,7,9,13-14H,2-3,6,8H2,1H3
InChIKeyFCRXASHSUKTMST-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.69
Rot. Bonds1

About 6-(3-methylazetidin-2-yl)-3,4-dihydro-2H-thiochromene 1,1-dioxide

6-(3-methylazetidin-2-yl)-3,4-dihydro-2H-thiochromene 1,1-dioxide (PubChem CID 116822200) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 6-(3-methylazetidin-2-yl)-3,4-dihydro-2H-thiochromene 1,1-dioxide.

Molecular Properties

Compound Name6-(3-methylazetidin-2-yl)-3,4-dihydro-2H-thiochromene 1,1-dioxide
PubChem CID116822200
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name6-(3-methylazetidin-2-yl)-3,4-dihydro-2H-thiochromene 1,1-dioxide
SMILESCC1CNC1c1ccc2c(c1)CCCS2(=O)=O
InChIInChI=1S/C13H17NO2S/c1-9-8-14-13(9)11-4-5-12-10(7-11)3-2-6-17(12,15)16/h4-5,7,9,13-14H,2-3,6,8H2,1H3
InChIKeyFCRXASHSUKTMST-UHFFFAOYSA-N
XLogP1.69
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methylazetidin-2-yl)-3,4-dihydro-2H-thiochromene 1,1-dioxide?
The IUPAC name of 6-(3-methylazetidin-2-yl)-3,4-dihydro-2H-thiochromene 1,1-dioxide (CID 116822200) is 6-(3-methylazetidin-2-yl)-3,4-dihydro-2H-thiochromene 1,1-dioxide.
What is the SMILES notation for 6-(3-methylazetidin-2-yl)-3,4-dihydro-2H-thiochromene 1,1-dioxide?
The canonical SMILES for 6-(3-methylazetidin-2-yl)-3,4-dihydro-2H-thiochromene 1,1-dioxide is CC1CNC1c1ccc2c(c1)CCCS2(=O)=O.
What is the InChIKey of 6-(3-methylazetidin-2-yl)-3,4-dihydro-2H-thiochromene 1,1-dioxide?
The InChIKey is FCRXASHSUKTMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-9-8-14-13(9)11-4-5-12-10(7-11)3-2-6-17(12,15)16/h4-5,7,9,13-14H,2-3,6,8H2,1H3.
What are the key properties of 6-(3-methylazetidin-2-yl)-3,4-dihydro-2H-thiochromene 1,1-dioxide?
6-(3-methylazetidin-2-yl)-3,4-dihydro-2H-thiochromene 1,1-dioxide has a molecular weight of 251.35 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylazetidin-2-yl)-3,4-dihydro-2H-thiochromene 1,1-dioxide is sourced from PubChem (CID 116822200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).